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

• ChemBase ID: 186484
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)ccc2cc1)C)C(=O)O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C16H12O6/c1-9-11(6-14(21-9)16(18)19)8-20-12-4-2-10-3-5-15(17)22-13(10)7-12/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: ZRNJAOMUWYEWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242394
• PubChem CID: 705663

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052372854
• LogD (pH = 7.4): -1.185558
• Log P: 2.2675524
• Molar Refractivity: 77.4212 cm^3
• Polarizability: 28.857895 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