(1E,6E)-1,7-bis({4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl})hepta-1,6-diene-3,5-diol

• ChemBase ID: 166927
• Molecular Formular: C33H52O6Si2
• Molecular Mass: 600.93338
• Monoisotopic Mass: 600.33024245
• SMILES: c1(c(ccc(c1)/C=C/C(CC(/C=C/c1ccc(c(c1)OC)O[Si](C(C)(C)C)(C)C)O)O)O[Si](C(C)(C)C)(C)C)OC
• Canonical SMILES: COc1cc(/C=C/C(CC(/C=C/c2ccc(c(c2)OC)O[Si](C(C)(C)C)(C)C)O)O)ccc1O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C33H52O6Si2/c1-32(2,3)40(9,10)38-28-19-15-24(21-30(28)36-7)13-17-26(34)23-27(35)18-14-25-16-20-29(31(22-25)37-8)39-41(11,12)33(4,5)6/h13-22,26-27,34-35H,23H2,1-12H3/b17-13+,18-14+
• InChIKey: UXOOAVJYBUPJAX-HBKJEHTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,6E)-1,7-bis({4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl})hepta-1,6-diene-3,5-diol
• IUPAC Traditional name: (1E,6E)-1,7-bis({4-[(tert-butyldimethylsilyl)oxy]-3-methoxyphenyl})hepta-1,6-diene-3,5-diol
• Synonyms: (1E,6E)-1,7-Bis(4-O-tert-butyl-dimethylsilyl-3-methoxyphenyl)-1,6-heptadiene-3,5-diol; Di-(O-tert-Butyl-dimethylsilyl) 3,5-Dihydroxycurcumin

Database IDs

• PubChem SID: 162261060
• PubChem CID: 71315928

CALCULATED PROPERTIES

• Acid pKa: 14.485497
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.3603
• LogD (pH = 7.4): 7.3603
• Log P: 7.3603
• Molar Refractivity: 165.2062 cm^3
• Polarizability: 68.074036 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D428055

Curcumin (C838500) derivative. Selective inhibitor of DNA polymerase λ.

REFERENCES

• Takeuchi, T. et al.; Genes Cells 11, 223 (2006)