2-{[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 197472
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)CC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C15H14O7/c1-7-9-3-4-11(21-6-13(18)19)8(2)14(9)22-15(20)10(7)5-12(16)17/h3-4H,5-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: XJHNIAYTXFUNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(carboxymethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164253382
• PubChem CID: 907529

CALCULATED PROPERTIES

• Acid pKa: 3.1033483
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6600852
• LogD (pH = 7.4): -5.3339415
• Log P: 1.436365
• Molar Refractivity: 74.0431 cm^3
• Polarizability: 28.532192 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds