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

• ChemBase ID: 221940
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCc1oc(C(=O)O)cc1
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H14O6/c1-9-7-15(18)23-16-10(2)13(6-4-12(9)16)21-8-11-3-5-14(22-11)17(19)20/h3-7H,8H2,1-2H3,(H,19,20)
• InChIKey: KNOYJILMBCRUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277850
• PubChem CID: 39377460

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4416471
• LogD (pH = 7.4): -0.6588236
• Log P: 2.8008082
• Molar Refractivity: 81.4722 cm^3
• Polarizability: 30.686413 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