5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid

• ChemBase ID: 222972
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H18O8/c1-10-13-4-7-15(26-9-12-3-6-16(27-12)19(23)24)11(2)18(13)28-20(25)14(10)5-8-17(21)22/h3-4,6-7H,5,8-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: QLEFVQLQRLHURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({[3-(2-carboxyethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 164278882
• PubChem CID: 45490613

CALCULATED PROPERTIES

• Acid pKa: 3.0307531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2990389
• LogD (pH = 7.4): -3.9581537
• Log P: 2.7652543
• Molar Refractivity: 96.6967 cm^3
• Polarizability: 36.798244 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