2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 119757
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7-9(6-12(15)16)14(17)20-11-5-8(18-2)4-10(19-3)13(7)11/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: JGZRPANSJRBOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162107897
• PubChem CID: 16394689

CALCULATED PROPERTIES

• Acid pKa: 3.3726072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82645553
• LogD (pH = 7.4): -2.1223888
• Log P: 1.287289
• Molar Refractivity: 69.3805 cm^3
• Polarizability: 26.862595 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