3,4-Dihydrocoumarin
PubChem CID: 660
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| Compound Synonyms | dihydrocoumarin, 3,4-dihydrocoumarin, 119-84-6, hydrocoumarin, chroman-2-one, Benzodihydropyrone, melilotin, 2-chromanone, melilotol, 1,2-benzodihydropyrone, melilotic lactone, 2H-1-Benzopyran-2-one, 3,4-dihydro-, Melilotine, Melilotic acid lactone, 3,4-Dihydro-2H-1-benzopyran-2-one, Oxochroman, Chroman, 2-oxo-, Benzopyranone, dihydro-, Dihydrobenzopyrone, Coumarin, 3,4-dihydro-, Usaf do-12, 2-Hydroxydihydrocinnamic acid lactone, Meliotine, 3,4-Dyhydrocoumarin, NCI-C55890, 3,4-dihydro-2H-chromen-2-one, 3,4-Dihydro-1-benzopyran-2-one, 3,4-dihydrochromen-2-one, o-hydroxydihydrocinnamic acid lactone, FEMA No. 2381, CCRIS 5803, Hydroxydihydrocinnamic acid lactone, o-, HSDB 4333, o-hydroxyhydrocinnamic acid delta-lactone, 2-Oxochroman, 2-oxo-chroman, UNII-NM5K1Y1BT2, EINECS 204-354-9, Hydrocinnamic acid, o-hydroxy-, delta-lactone, NSC 10121, COUMARIN,3,4-DIHYDRO, BRN 0004584, Melilotin (coumarin), DTXSID2020474, CHEBI:16151, AI3-03425, o-hydroxyhydrocinnamic acid lactone, MELILOTIN [HSDB], MFCD00006881, NSC-10121, hydrocinnamic acid, o-hydroxy-,lactone, NM5K1Y1BT2, CHEMBL89306, DIHYDROCOUMARIN [FHFI], DTXCID00474, 5-17-10-00013 (Beilstein Handbook Reference), NSC10121, Hydrocinnamic acid, o-hydroxy-, .delta.-lactone, O-HYDROXY-HYDROCINNAMIC ACID-.DELTA.-LACTONE, CAS-119-84-6, dihydrocumarin, dihydrocoumarine, 2Chromanone, dihydro coumarin, Melilotin??, Chroman, 2oxo, Hydrocoumarin, 8CI, Dihydro-Benzopyranone, 2,3-dihydrocoumarin, 3,4-Dihydrocumarine, Coumarin,4-dihydro-, 1,2Benzodihydropyrone, 3,4-dihydrocoumarine, Benzopyranone, dihydro, 3,4 -dihydrocoumarin, 3,4-Dihydroxycoumarin, 3,4-Dihydro-Coumarin, Coumarin, 3,4dihydro, Dihydrocoumarin, 99%, Dihydrocoumarin (Standard), bmse000412, SCHEMBL28795, 3,4Dihydro2H1benzopyran2one, MLS002454372, 2-Hydroxyhydrocinnamic lactone, DIHYDROCOUMARIN [INCI], COUMARIN,3,4,-DIHYDRO, 2H1Benzopyran2one, 3,4dihydro, WLN: T66 BOVT & J, FEMA 2381, HY-N1926R, HMS2268K22, 2Hydroxydihydrocinnamic acid lactone, Dihydrocoumarin, analytical standard, HY-N1926, Hydrocinnamic acid, .delta.-lactone, Tox21_202137, Tox21_302745, 2H-1-Benzopyran-2-one,4-dihydro-, BBL027621, BDBM50146070, s9379, STK801851, Dihydrocoumarin, >=99%, FCC, FG, Hydroxydihydrocinnamic acid lactone, o, 1,2-BENZODIHYDROPYRONE [FCC], AKOS000277415, CCG-266187, FD31582, NCGC00091491-01, NCGC00091491-02, NCGC00091491-03, NCGC00256356-01, NCGC00259686-01, AC-34197, Hydrocinnamic acid, ohydroxy, deltalactone, NCI60_000035, SMR000112325, VS-08570, 2H-1-Benzopyran-2-one, 3, 4-dihydro-, DB-061667, CS-0018237, D1223, NS00019587, Dihydrocoumarin 100 microg/mL in Acetonitrile, EN300-49183, 2H-1-BENZOPYRAN-2-ONE,3,4-DIHYDRO-, C02274, D70234, O-HYDROXY-HYDROCINNAMIC ACID-DELTA-LACTONE, 2H-1-BENZOPYRAN-2-ONE,3,4-DIHYDRO-(9CI), Q27098403, Z586249466 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | O=CCCccO6)cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | 3,4-dihydrocoumarins |
| Description | Isolated from Melilotus officinalis (sweet clover). Flavouring ingredient. 3,4-Dihydro-2H-1-benzopyran-2-one is found in many foods, some of which are sour cherry, tarragon, green vegetables, and pulses. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06700, P27169, P83916, Q16236, P63092 |
| Iupac Name | 3,4-dihydrochromen-2-one |
| Prediction Hob | 1.0 |
| Class | 3,4-dihydrocoumarins |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMUXSMXIQBNMGZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.787 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.844 |
| Synonyms | 1,2-Benzodihydropyrone, 2-Chromanone, 2-Hydroxydihydrocinnamate lactone, 2-Hydroxydihydrocinnamic acid lactone, 2-Hydroxyhydrocinnamic lactone, 2-Oxochroman, 2H-1-Benzopyran-2-one, 3,4-dihydro-, 3,4-Dihydro-1-benzopyran-2-one, 3,4-Dihydro-2H-chromen-2-one, 3,4-dihydro-Coumarin, 3,4-Dihydrocoumarin, 3,4-Dihydroxycoumarin, Benzodihydropyrone, Benzopyranone, dihydro-, Chroman-2-one, Chroman, 2-oxo-, Coumarin, 3,4-dihydro-, dihydro-Benzopyranone, Dihydrocoumarin, FEMA 2381, Hydrocinnamic acid, o-hydroxy-, delta-lactone, Hydrocoumarin, Hydrocoumarin, 8CI, Melilotate lactone, Melilotic acid lactone, Melilotic lactone, Melilotin, Melilotin (coumarin), Melilotin??, Melilotol, O-Hydroxydihydrocinnamate lactone, o-Hydroxydihydrocinnamic acid lactone, O-Hydroxyhydrocinnamate delta-lactone, O-Hydroxyhydrocinnamate δ-lactone, o-Hydroxyhydrocinnamic acid delta-lactone, o-Hydroxyhydrocinnamic acid lactone, O-Hydroxyhydrocinnamic acid δ-lactone, O-Hydroxydihydrocinnamic acid lactone, O-Hydroxyhydrocinnamic acid delta-lactone, 3,4-dihydro-1-Benzopyran-2-one, Hydrocinnamic acid, O-hydroxy-, delta-lactone, Hydrocoumarin, 8ci, O-Hydroxyhydrocinnamic acid lactone, 3,4-dihydro-2h-1-benzopyran-2-one,, 3,4-dihydrocoumarin, dih ydrocoumarin, dihydrocoumarin, melilotin |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | 3,4-Dihydrocoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 148.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1954345636363635 |
| Inchi | InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 |
| Smiles | C1CC(=O)OC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3,4-dihydrocoumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16297615 - 2. Outgoing r'ship
FOUND_INto/from Amelanchier Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aster Ageratoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Calea Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carlina Acanthifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cineraria Geifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dactylorhiza Hatagirea (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eremostachys Moluccelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 14. Outgoing r'ship
FOUND_INto/from Guarea Trichilioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Halocarpus Biformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Helichrysum Davenportii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Heuchera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 19. Outgoing r'ship
FOUND_INto/from Iochroma Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Iris Cristata (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043 - 22. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Mussaenda Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Nepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Osmanthus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Petrorhagia Dubia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Pilocarpus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Piper Sanctum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pluchea Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 34. Outgoing r'ship
FOUND_INto/from Prunus Lusitanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 36. Outgoing r'ship
FOUND_INto/from Ranunculus Acris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Senecio Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Stevia Connata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Tephrosia Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Thaminophyllum Multiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Vicia Benghalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Vitis Silvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Walsura Tubulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all