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

• ChemBase ID: 216453
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OC(=O)c2ccc(cc2)OC)cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1OC)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H24O7/c1-15-25-21(28)12-19(14-24(32-5)26(25)16(2)33-15)18-8-11-22(23(13-18)31-4)34-27(29)17-6-9-20(30-3)10-7-17/h6-14H,1-5H3
• InChIKey: QOYNVUBWUDMZRK-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 4-methoxybenzoate
• IUPAC Traditional name: 2-methoxy-4-{4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]furan-6-yl}phenyl 4-methoxybenzoate

Database IDs

• PubChem SID: 164272363
• PubChem CID: 16406783

CALCULATED PROPERTIES

• Acid pKa: 15.312236
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.204935
• LogD (pH = 7.4): 4.204935
• Log P: 4.204935
• Molar Refractivity: 129.7002 cm^3
• Polarizability: 48.241463 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds