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

• ChemBase ID: 201330
• Molecular Formular: C29H28O8
• Molecular Mass: 504.52782
• Monoisotopic Mass: 504.17841786
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cc(OC)c(c(c1)OC)OC)c(oc2C)C
• InChI: InChI=1S/C29H28O8/c1-7-35-21-10-8-18(9-11-21)19-12-22(30)26-16(2)36-17(3)27(26)23(13-19)37-29(31)20-14-24(32-4)28(34-6)25(15-20)33-5/h8-15H,7H2,1-6H3
• InChIKey: FXRGBKCENGUKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257240
• PubChem CID: 1759612

CALCULATED PROPERTIES

• Acid pKa: 15.476081
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4371386
• LogD (pH = 7.4): 4.4371386
• Log P: 4.4371386
• Molar Refractivity: 140.6431 cm^3
• Polarizability: 52.618237 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds