6-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 185857
• Molecular Formular: C21H22O5
• Molecular Mass: 354.39638
• Monoisotopic Mass: 354.1467238
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22O5/c1-6-25-19-11-15(14-7-8-17(23-4)18(10-14)24-5)9-16(22)20-12(2)26-13(3)21(19)20/h7-11H,6H2,1-5H3
• InChIKey: FCPPANKNBXQWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241767
• PubChem CID: 1109374

CALCULATED PROPERTIES

• Acid pKa: 15.438142
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.900308
• LogD (pH = 7.4): 2.900308
• Log P: 2.900308
• Molar Refractivity: 102.6459 cm^3
• Polarizability: 37.922653 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds