6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 4-methoxybenzoate

• ChemBase ID: 200155
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)OC)c(oc2C)C
• InChI: InChI=1S/C27H24O6/c1-5-31-22-12-6-18(7-13-22)20-14-23(28)25-16(2)32-17(3)26(25)24(15-20)33-27(29)19-8-10-21(30-4)11-9-19/h6-15H,5H2,1-4H3
• InChIKey: ROZBJNHXNLWGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 4-methoxybenzoate
• IUPAC Traditional name: 6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164256065
• PubChem CID: 1805227

CALCULATED PROPERTIES

• Acid pKa: 15.476103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.752481
• LogD (pH = 7.4): 4.752481
• Log P: 4.752481
• Molar Refractivity: 127.7167 cm^3
• Polarizability: 47.556347 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds