3-[7-(carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid

• ChemBase ID: 196580
• Molecular Formular: C16H16O7
• Molecular Mass: 320.29404
• Monoisotopic Mass: 320.08960285
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)O
• InChI: InChI=1S/C16H16O7/c1-8-10-3-5-12(22-7-14(19)20)9(2)15(10)23-16(21)11(8)4-6-13(17)18/h3,5H,4,6-7H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: YJVBAUUYESIXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(carboxymethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoic acid
• IUPAC Traditional name: 3-[7-(carboxymethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid

Database IDs

• PubChem SID: 164252490
• PubChem CID: 907348

CALCULATED PROPERTIES

• Acid pKa: 3.1539803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.035141
• LogD (pH = 7.4): -4.8135567
• Log P: 1.8809338
• Molar Refractivity: 78.6441 cm^3
• Polarizability: 30.353518 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds