2-{[7-(carboxymethoxy)-4-methyl-2-oxo-3-propyl-2H-chromen-5-yl]oxy}acetic acid

• ChemBase ID: 181055
• Molecular Formular: C17H18O8
• Molecular Mass: 350.32002
• Monoisotopic Mass: 350.10016754
• SMILES: c1(c2c(oc(=O)c1CCC)cc(cc2OCC(=O)O)OCC(=O)O)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)c(OCC(=O)O)cc(c2)OCC(=O)O
• InChI: InChI=1S/C17H18O8/c1-3-4-11-9(2)16-12(24-8-15(20)21)5-10(23-7-14(18)19)6-13(16)25-17(11)22/h5-6H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: GUBFXVYRCMOFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(carboxymethoxy)-4-methyl-2-oxo-3-propyl-2H-chromen-5-yl]oxy}acetic acid
• IUPAC Traditional name: {[7-(carboxymethoxy)-4-methyl-2-oxo-3-propylchromen-5-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164236965
• PubChem CID: 701620

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.8727255
• LogD (pH = 7.4): -4.9219847
• Log P: 2.0080662
• Molar Refractivity: 84.4853 cm^3
• Polarizability: 32.980568 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.654404
• H Acceptors: 7
• H Donor: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds