2-methoxy-4-{8-methoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenyl benzoate

• ChemBase ID: 216481
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OC(=O)c2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(=O)c1ccccc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H22O6/c1-15-24-20(27)12-19(14-23(30-4)25(24)16(2)31-15)18-10-11-21(22(13-18)29-3)32-26(28)17-8-6-5-7-9-17/h5-14H,1-4H3
• InChIKey: UPBAUJDDYQJSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-{8-methoxy-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-6-yl}phenyl benzoate
• IUPAC Traditional name: 2-methoxy-4-{4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}phenyl benzoate

Database IDs

• PubChem SID: 164272391
• PubChem CID: 16406801

CALCULATED PROPERTIES

• Acid pKa: 15.312209
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3626065
• LogD (pH = 7.4): 4.3626065
• Log P: 4.3626065
• Molar Refractivity: 123.237 cm^3
• Polarizability: 45.71375 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds