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

• ChemBase ID: 181865
• Molecular Formular: C14H12O8
• Molecular Mass: 308.24028
• Monoisotopic Mass: 308.05321734
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1cc(OCC(=O)O)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H12O8/c1-7-2-13(19)22-10-4-8(20-5-11(15)16)3-9(14(7)10)21-6-12(17)18/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: KHIRWZSABYLNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237775
• PubChem CID: 677583

CALCULATED PROPERTIES

• Acid pKa: 2.6268647
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.211346
• LogD (pH = 7.4): -6.2150044
• Log P: 0.7233783
• Molar Refractivity: 70.9262 cm^3
• Polarizability: 27.529804 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds