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

• ChemBase ID: 215296
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H20O7/c1-14-24-20(27)10-18(17-6-9-21-22(11-17)31-13-30-21)12-23(25(24)15(2)32-14)33-26(28)16-4-7-19(29-3)8-5-16/h4-12H,13H2,1-3H3
• InChIKey: OINZYOIIEKBFCQ-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 4-methoxybenzoate
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164271206
• PubChem CID: 4217609

CALCULATED PROPERTIES

• Acid pKa: 15.298525
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.176578
• LogD (pH = 7.4): 4.176578
• Log P: 4.176578
• Molar Refractivity: 122.2718 cm^3
• Polarizability: 45.684742 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds