7-Methoxy-6-methyl-2H-1-benzopyran-2-one
PubChem CID: 11106144
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| Compound Synonyms | 7-Methoxy-6-methylcoumarin, 7-Methoxy-6-methyl-2H-1-benzopyran-2-one, 7-methoxy-6-methyl-2H-chromen-2-one, 7-methoxy-6-methylchromen-2-one, CHEBI:172432, Q63395952 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Trachyspermum roxburghianum (Bishop's weed). 7-Methoxy-6-methyl-2H-1-benzopyran-2-one is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-6-methylchromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | XROAZTOPXRDRAO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 7-Methoxy-6-methyl-2H-1-benzopyran-2-one, 7-Methoxy-6-methylcoumarin, 7-methoxy-6-methylcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 7-Methoxy-6-methyl-2H-1-benzopyran-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 190.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 190.19 |
| 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 |
| Inchi | InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3 |
| Smiles | CC1=CC2=C(C=C1OC)OC(=O)C=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:ISBN:9788172361150