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

• ChemBase ID: 199792
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C26H22O6/c1-15-24-22(27)13-19(17-5-9-20(29-3)10-6-17)14-23(25(24)16(2)31-15)32-26(28)18-7-11-21(30-4)12-8-18/h5-14H,1-4H3
• InChIKey: CTIALLAKSUTWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255702
• PubChem CID: 1285742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3956733
• LogD (pH = 7.4): 4.3956733
• Log P: 4.3956733
• Molar Refractivity: 122.9681 cm^3
• Polarizability: 45.71676 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.479187

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds