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

• ChemBase ID: 222835
• Molecular Formular: C19H16O8
• Molecular Mass: 372.32554
• Monoisotopic Mass: 372.08451747
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)O)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C19H16O8/c1-10-13-4-2-11(25-9-12-3-6-15(26-12)18(22)23)8-16(13)27-19(24)14(10)5-7-17(20)21/h2-4,6,8H,5,7,9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: SXNAGOBZXDMKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278745
• PubChem CID: 45490511

CALCULATED PROPERTIES

• Acid pKa: 3.001814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9542884
• LogD (pH = 7.4): -4.532675
• Log P: 2.2518327
• Molar Refractivity: 91.6555 cm^3
• Polarizability: 35.045372 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds