6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate

• ChemBase ID: 215982
• Molecular Formular: C23H16O7
• Molecular Mass: 404.36894
• Monoisotopic Mass: 404.08960285
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccco1)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H16O7/c1-12-21-16(24)8-15(14-5-6-17-19(9-14)28-11-27-17)10-20(22(21)13(2)29-12)30-23(25)18-4-3-7-26-18/h3-10H,11H2,1-2H3
• InChIKey: ZESXFKGDURDJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl furan-2-carboxylate
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164271892
• PubChem CID: 5186954

CALCULATED PROPERTIES

• Acid pKa: 15.296174
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.394496
• LogD (pH = 7.4): 3.394496
• Log P: 3.394496
• Molar Refractivity: 108.1995 cm^3
• Polarizability: 40.079834 Å^3
• Polar Surface Area: 88.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds