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

• ChemBase ID: 187916
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)C)C)C(=O)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C17H14O6/c1-9-5-16(18)23-14-7-12(3-4-13(9)14)21-8-11-6-15(17(19)20)22-10(11)2/h3-7H,8H2,1-2H3,(H,19,20)
• InChIKey: DCTRURMZCPIWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243826
• PubChem CID: 2055782

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24702175
• LogD (pH = 7.4): -0.8861634
• Log P: 2.566947
• Molar Refractivity: 81.7032 cm^3
• Polarizability: 30.684816 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