6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 215816
• Molecular Formular: C28H24O9
• Molecular Mass: 504.48476
• Monoisotopic Mass: 504.14203235
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1cc(c(c(c1)OC)OC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H24O9/c1-14-25-19(29)8-17(16-6-7-20-21(9-16)35-13-34-20)10-22(26(25)15(2)36-14)37-28(30)18-11-23(31-3)27(33-5)24(12-18)32-4/h6-12H,13H2,1-5H3
• InChIKey: DISSQZWAMIUIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164271726
• PubChem CID: 3921394

CALCULATED PROPERTIES

• Acid pKa: 15.298504
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8612354
• LogD (pH = 7.4): 3.8612354
• Log P: 3.8612354
• Molar Refractivity: 135.1982 cm^3
• Polarizability: 50.765274 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds