2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 119754
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H14O5/c1-7-9-4-5-11(18-3)8(2)13(9)19-14(17)10(7)6-12(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: DVQDVSRGDWLTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162107895
• PubChem CID: 907583

CALCULATED PROPERTIES

• Acid pKa: 3.6156392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07811275
• LogD (pH = 7.4): -1.3791362
• Log P: 1.9583818
• Molar Refractivity: 67.9585 cm^3
• Polarizability: 26.06834 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds