7-methoxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 186860
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C13H14O3/c1-7-8(2)13(14)16-12-9(3)11(15-4)6-5-10(7)12/h5-6H,1-4H3
• InChIKey: TVWLCJVDJFYZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164242770
• PubChem CID: 674121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.834055
• LogD (pH = 7.4): 2.834055
• Log P: 2.834055
• Molar Refractivity: 61.6921 cm^3
• Polarizability: 23.661997 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds