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

• ChemBase ID: 222934
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C18H14O8/c1-9-12-4-2-10(24-8-11-3-5-14(25-11)17(21)22)6-15(12)26-18(23)13(9)7-16(19)20/h2-6H,7-8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: VGKXMWNZEVDSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278844
• PubChem CID: 45490580

CALCULATED PROPERTIES

• Acid pKa: 2.9507515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5835598
• LogD (pH = 7.4): -5.039774
• Log P: 1.8072641
• Molar Refractivity: 87.0545 cm^3
• Polarizability: 33.223907 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds