2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one
PubChem CID: 119838
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| Compound Synonyms | 28564-83-2, 2,3-Dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one, 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, dnd-omi 70 nmol/L, 3,5-Dihydroxy-6-methyl-2H-pyran-4(3H)-one, 3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one, 3,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one, RAE1LU40SR, CCRIS 8144, UNII-RAE1LU40SR, 2,3-Dihydro-3,5-dihydroxy-6-methyl-4-pyrone, 3-Hydroxy-2,3-dihydromaltol, 2,3-Dihydro-3,5-dihydroxy-6-methyl-4(H)-pyran-4-one, DTXSID00880920, 2,3-dihydro-3,5-dihydroxy--6-methyl-4H-pyran-4-one, oxopyrans, pyranones, 2,3-Dihydro-3,5-dihydroxy-6-methyl-4-pyranone, 3-Hydroxy-2,3-dihydromaltol, 5-Hydroxy-5,6-dihydromaltol, 6-Methyl-3,5-dihydroxy-2,3-dihydro-4H-pyran-4-one, DDMP, Pyranone, DDMP-4-one, 3,5-dihydroxy-6-methyl-3,4-dihydro-2H-pyran-4-one, SCHEMBL1278394, CHEBI:37963, CHEBI:230422, DTXCID201022263, AKOS006279621, DA-18707, CS-0245013, NS00095969, EN300-298133, G70767, 3,5-dihydroxy-2-me-thyl-5,6-dihydropyran-4-one, Z1198158588, 2,3-DIHYDRO-3,5-DIHYDROXY-6- METHYL-4H-PYRAN-4-ONE, 96345-33-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | OCCOC=CC6=O))O))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=COCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOLMSPGWNYJHQQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.513 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.281 |
| Synonyms | 2,3-dihydro-3,5-dihydroxy-6-mehyl-4h-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl 4h-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-4h-pyran-4-one |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CCO1, CO |
| Compound Name | 2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 144.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5004811999999998 |
| Inchi | InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3 |
| Smiles | CC1=C(C(=O)C(CO1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
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FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155 - 10. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all