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

• ChemBase ID: 185610
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18O5/c1-4-22-18-9-14(13-5-6-16-17(8-13)24-10-23-16)7-15(21)19-11(2)25-12(3)20(18)19/h5-9H,4,10H2,1-3H3
• InChIKey: LYIUCQVJIILKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241520
• PubChem CID: 651413

CALCULATED PROPERTIES

• Acid pKa: 15.395581
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8388839
• LogD (pH = 7.4): 2.8388839
• Log P: 2.8388839
• Molar Refractivity: 95.4864 cm^3
• Polarizability: 35.357727 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds