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

• ChemBase ID: 186934
• Molecular Formular: C22H24O6
• Molecular Mass: 384.42236
• Monoisotopic Mass: 384.15728849
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H24O6/c1-7-27-17-9-14(8-16(23)20-12(2)28-13(3)21(17)20)15-10-18(24-4)22(26-6)19(11-15)25-5/h8-11H,7H2,1-6H3
• InChIKey: MXMLKECABSTTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242844
• PubChem CID: 1147078

CALCULATED PROPERTIES

• Acid pKa: 15.301785
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7426364
• LogD (pH = 7.4): 2.7426364
• Log P: 2.7426364
• Molar Refractivity: 109.1091 cm^3
• Polarizability: 40.454422 Å^3
• Polar Surface Area: 67.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds