6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 200493
• Molecular Formular: C28H26O8
• Molecular Mass: 490.50124
• Monoisotopic Mass: 490.16276779
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cc(OC)c(c(c1)OC)OC)c(oc2C)C
• InChI: InChI=1S/C28H26O8/c1-15-25-21(29)11-18(17-7-9-20(31-3)10-8-17)12-22(26(25)16(2)35-15)36-28(30)19-13-23(32-4)27(34-6)24(14-19)33-5/h7-14H,1-6H3
• InChIKey: AMNICYAYMJFPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-(4-methoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164256403
• PubChem CID: 1758031

CALCULATED PROPERTIES

• Acid pKa: 15.479165
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.080331
• LogD (pH = 7.4): 4.080331
• Log P: 4.080331
• Molar Refractivity: 135.8945 cm^3
• Polarizability: 50.78188 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds