5-methyl-4-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase ID: 187864
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(oc1C)C(=O)O)C)C
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1C)oc(=O)c(c2C)C)C(=O)O
• InChI: InChI=1S/C19H18O6/c1-9-10(2)19(22)25-17-11(3)15(6-5-14(9)17)23-8-13-7-16(18(20)21)24-12(13)4/h5-7H,8H2,1-4H3,(H,20,21)
• InChIKey: PCPAEDPPNSEWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-{[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243774
• PubChem CID: 751255

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1559936
• LogD (pH = 7.4): 0.02280846
• Log P: 3.4759188
• Molar Refractivity: 91.1015 cm^3
• Polarizability: 34.273018 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds