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

• ChemBase ID: 186813
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C20H20O4/c1-5-23-16-8-6-14(7-9-16)15-10-17(21)19-12(2)24-13(3)20(19)18(11-15)22-4/h6-11H,5H2,1-4H3
• InChIKey: AGOLBKCUFCQBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242723
• PubChem CID: 715477

CALCULATED PROPERTIES

• Acid pKa: 15.576105
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.057979
• LogD (pH = 7.4): 3.057979
• Log P: 3.057979
• Molar Refractivity: 96.1827 cm^3
• Polarizability: 35.397633 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds