2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetic acid

• ChemBase ID: 218881
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)OC)OCC(=O)O
• InChI: InChI=1S/C22H22O7/c1-5-27-19-10-15(8-16(23)21-12(2)29-13(3)22(19)21)14-6-7-17(18(9-14)26-4)28-11-20(24)25/h6-10H,5,11H2,1-4H3,(H,24,25)
• InChIKey: FDPHTEVVLANUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{8-ethoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}-2-methoxyphenoxyacetic acid

Database IDs

• PubChem SID: 164274791
• PubChem CID: 16408823

CALCULATED PROPERTIES

• Acid pKa: 3.4582155
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3464834
• LogD (pH = 7.4): -1.0091575
• Log P: 2.3782911
• Molar Refractivity: 108.7305 cm^3
• Polarizability: 40.32529 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds