3,4-Dihydroisocoumarin

PubChem CID: 78429

Connections displayed (default: 10).

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Compound Synonyms	isochroman-1-one, 4702-34-5, 3,4-Dihydro-1H-2-benzopyran-1-one, 3,4-dihydroisocoumarin, Dihydroisocoumarin, 1-isochromanone, 1H-2-Benzopyran-1-one, 3,4-dihydro-, 3,4-dihydroisochromen-1-one, 1-oxo-isochroman, 3,4-Dihydro-1H-isochromen-1-one, Isocoumarin, 3,4-dihydro-, UNII-994Y8F08R6, EINECS 225-179-4, MFCD00799232, 994Y8F08R6, CHEBI:23745, DTXSID60197006, SCHEMBL75814, SCHEMBL9549260, DTXCID30119497, 3,4-Dihydro-1H-isochromen-1-one #, AKOS005216261, CS-W018632, GS-3806, MB01461, FI140376, SY031574, DB-096126, I0953, NS00031659, EN300-65251, Q27109811
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	CC1CCCC2CCCCC12
Np Classifier Class	Isocoumarins
Deep Smiles	O=COCCcc6cccc6
Heavy Atom Count	11.0
Classyfire Class	Benzopyrans
Scaffold Graph Node Level	OC1OCCC2CCCCC21
Classyfire Subclass	2-benzopyrans
Isotope Atom Count	0.0
Molecular Complexity	165.0
Database Name	cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3,4-dihydroisochromen-1-one
Prediction Hob	1.0
Class	Benzopyrans
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	1.8
Superclass	Organoheterocyclic compounds
Subclass	2-benzopyrans
Gsk 4 400 Rule	True
Molecular Formula	C9H8O2
Scaffold Graph Node Bond Level	O=C1OCCc2ccccc21
Prediction Swissadme	0.0
Inchi Key	XVTAQSGZOGYIEY-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.2222222222222222
Rotatable Bond Count	0.0
Synonyms	3,4-Dihydro-1H-2-benzopyran-1-one, Dihydroisocoumarin, dihydroisocoumarin
Esol Class	Soluble
Functional Groups	cC(=O)OC
Compound Name	3,4-Dihydroisocoumarin
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	-2.3025345636363634
Inchi	InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
Smiles	C1COC(=O)C2=CC=CC=C21
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	2-benzopyrans
Np Classifier Superclass	Coumarins

1. Outgoing r'ship FOUND_IN to/from Achillea Macrophylla (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Agathis Macrophylla (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Alibertia Macrophylla (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Alstonia Macrophylla (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Boehmeria Macrophylla (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Callicarpa Macrophylla (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Chionanthus Macrophylla (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Chonemorpha Macrophylla (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Clethra Macrophylla (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cornus Macrophylla (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cunonia Macrophylla (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Flemingia Macrophylla (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Garcinia Macrophylla (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Hydrangea Arborescens (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Hydrangea Aspera (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Hydrangea Heteromalla (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
21. Outgoing r'ship FOUND_IN to/from Hydrangea Paniculata (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Hydrangea Serrata (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Hydrangea Umbellata (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Leea Macrophylla (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Ligularia Macrophylla (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Maesa Macrophylla (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Mitragyna Macrophylla (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Nicotiana Macrophylla (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Othonna Macrophylla (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Oxytropis Macrophylla (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Primula Macrophylla (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Rabdosia Macrophylla (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Rosa Macrophylla (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Salvia Hydrangea (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Smilax Macrophylla (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Swietenia Macrophylla (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Tragopogon Porrifolius (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15964041
39. Outgoing r'ship FOUND_IN to/from Uncaria Macrophylla (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Reference:

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3,4-Dihydroisocoumarin

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Phytochemical Properties

Associated Connections 40

Plant Connections 40