2-{[3-(1-carboxyethoxy)-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl]oxy}propanoic acid

• ChemBase ID: 185441
• Molecular Formular: C19H20O8
• Molecular Mass: 376.3573
• Monoisotopic Mass: 376.1158176
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)O)C)OC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1cc(OC(C(=O)O)C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: RBCSXPSGEQDPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1-carboxyethoxy)-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[3-(1-carboxyethoxy)-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl]oxy}propanoic acid

Database IDs

• PubChem SID: 164241351
• PubChem CID: 3512588

CALCULATED PROPERTIES

• Acid pKa: 2.7576385
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0020163
• LogD (pH = 7.4): -4.2145767
• Log P: 2.6818688
• Molar Refractivity: 91.6709 cm^3
• Polarizability: 35.91826 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds