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

• ChemBase ID: 197741
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1
• InChI: InChI=1S/C20H18O5/c1-12-15-8-9-17(24-11-14-6-4-3-5-7-14)13(2)19(15)25-20(23)16(12)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: QCQNQYRVBTVEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253651
• PubChem CID: 907578

CALCULATED PROPERTIES

• Acid pKa: 3.6120393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7991123
• LogD (pH = 7.4): 0.34405458
• Log P: 3.682855
• Molar Refractivity: 92.5711 cm^3
• Polarizability: 35.613144 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds