2-{[7-(carboxymethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetic acid

• ChemBase ID: 187298
• Molecular Formular: C16H14O8
• Molecular Mass: 334.27756
• Monoisotopic Mass: 334.06886741
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc(OCC(=O)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C16H14O8/c17-13(18)6-22-8-4-11(23-7-14(19)20)15-9-2-1-3-10(9)16(21)24-12(15)5-8/h4-5H,1-3,6-7H2,(H,17,18)(H,19,20)
• InChIKey: XFJAWQNVQTWORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(carboxymethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetic acid
• IUPAC Traditional name: {[7-(carboxymethoxy)-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164243208
• PubChem CID: 1583739

CALCULATED PROPERTIES

• Acid pKa: 2.6108646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8541782
• LogD (pH = 7.4): -5.8403463
• Log P: 1.0997715
• Molar Refractivity: 78.0821 cm^3
• Polarizability: 30.458782 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