8-Acetyl-6-hydroxy-7-methoxycoumarin
PubChem CID: 24208770
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| Compound Synonyms | 8-acetyl-6-hydroxy-7-methoxycoumarin, 202288-19-5, 8-ACETYL-6-HYDROXY-7-METHOXYCHROMEN-2-ONE, SCHEMBL5427865 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=O)ccOC))cO)ccc6oc=O)cc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-acetyl-6-hydroxy-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | KSUVXYKSJLPCAO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 8-acetyl-7-hydroxy-6-methoxycoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | 8-Acetyl-6-hydroxy-7-methoxycoumarin |
| Exact Mass | 234.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 234.2 |
| 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/C12H10O5/c1-6(13)10-11-7(3-4-9(15)17-11)5-8(14)12(10)16-2/h3-5,14H,1-2H3 |
| Smiles | CC(=O)C1=C2C(=CC(=C1OC)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 Fraxinus Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114