2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 119756
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7-8-4-11(18-2)12(19-3)6-10(8)20-14(17)9(7)5-13(15)16/h4,6H,5H2,1-3H3,(H,15,16)
• InChIKey: QAGBBRMCALSESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162108168
• PubChem CID: 16394688

CALCULATED PROPERTIES

• Acid pKa: 3.3660734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83269054
• LogD (pH = 7.4): -2.1239548
• Log P: 1.287289
• Molar Refractivity: 69.3805 cm^3
• Polarizability: 26.861874 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds