7-Hydroxy-6-(3-hydroxy-3-methylbutyl)-2h-1-benzopyran-2-one
PubChem CID: 71439066
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| Compound Synonyms | 63524-09-4, DB-296776, 7-Hydroxy-6-(3-hydroxy-3-methylbutyl)-2h-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCCcccccc=O)oc6cc%10O)))))))))))))O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-6-(3-hydroxy-3-methylbutyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | GCEIHMYKBVGJLS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | swietenol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, coc |
| Compound Name | 7-Hydroxy-6-(3-hydroxy-3-methylbutyl)-2h-1-benzopyran-2-one |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| 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/C14H16O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-4,7-8,15,17H,5-6H2,1-2H3 |
| Smiles | CC(C)(CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)O |
| 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 Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788185042084