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

• ChemBase ID: 187689
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1oc(C(=O)O)cc1)cc2)C)C
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H14O6/c1-9-10(2)17(20)23-15-7-11(3-5-13(9)15)21-8-12-4-6-14(22-12)16(18)19/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: FREFMQGLULKGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243599
• PubChem CID: 751253

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32377625
• LogD (pH = 7.4): -0.7766945
• Log P: 2.6829371
• Molar Refractivity: 80.7881 cm^3
• Polarizability: 30.757637 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