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

• ChemBase ID: 187788
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)O)cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C16H12O6/c1-9-6-15(17)22-14-7-10(2-4-12(9)14)20-8-11-3-5-13(21-11)16(18)19/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: WSXGFKXUWAEWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243698
• PubChem CID: 751250

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07177425
• LogD (pH = 7.4): -1.172245
• Log P: 2.2873867
• Molar Refractivity: 76.431 cm^3
• Polarizability: 28.929775 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