6,7-Dihydroxy-8-methoxy-2H-chromen-2-one
PubChem CID: 13704001
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| Compound Synonyms | 108221-59-6, 6,7-Dihydroxy-8-methoxycoumarin, 6,7-Dihydroxy-8-methoxy-2H-chromen-2-one, 6,7-dihydroxy-8-methoxychromen-2-one, 2H-1-Benzopyran-2-one,6,7-dihydroxy-8-methoxy-(9CI), DB-270176, 2H-1-BENZOPYRAN-2-ONE, 6,7-DIHYDROXY-8-METHOXY- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccO)cO)ccc6oc=O)cc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-8-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | CNRQIGWFHQJJRO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6,7-dihydroxy-8-methoxy-coumarin, coumarin,6,7-dihydroxy-8-methoxy |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 6,7-Dihydroxy-8-methoxy-2H-chromen-2-one |
| Exact Mass | 208.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 208.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8O5/c1-14-10-8(13)6(11)4-5-2-3-7(12)15-9(5)10/h2-4,11,13H,1H3 |
| Smiles | COC1=C2C(=CC(=C1O)O)C=CC(=O)O2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279