methyl (6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)-5-hydroxy-3-oxohept-6-enoate

• ChemBase ID: 173430
• Molecular Formular: C32H46FNO5Si
• Molecular Mass: 571.7952432
• Monoisotopic Mass: 571.31292833
• SMILES: c1(c(c(nc(c1/C=C/C(CC(=O)CC(=O)OC)O)C(C)C)C(C)C)CO[Si](C)(C)C(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)CC(=O)CC(/C=C/c1c(nc(c(c1c1ccc(cc1)F)CO[Si](C(C)(C)C)(C)C)C(C)C)C(C)C)O
• InChI: InChI=1S/C32H46FNO5Si/c1-20(2)30-26(16-15-24(35)17-25(36)18-28(37)38-8)29(22-11-13-23(33)14-12-22)27(31(34-30)21(3)4)19-39-40(9,10)32(5,6)7/h11-16,20-21,24,35H,17-19H2,1-10H3/b16-15+
• InChIKey: NEALNHCVMFMQTQ-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)-5-hydroxy-3-oxohept-6-enoate
• IUPAC Traditional name: methyl (6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-diisopropylpyridin-3-yl)-5-hydroxy-3-oxohept-6-enoate
• Synonyms: (E)-7-[5-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-5-hydroxy-3-oxo-6-heptenoic Acid Methyl Ester; Methyl rac-(E)-7-[5-tert-Butyldimethylsilyloxymethyl-2,6-diisopropyl-4-(4-fluorophenyl)-3-pyridinyl]-5-hydroxy-3-oxo-6-heptenoate

Database IDs

• CAS Number: 124863-85-0
• PubChem SID: 164229340
• PubChem CID: 14461408

CALCULATED PROPERTIES

• Acid pKa: 10.667586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.85164
• LogD (pH = 7.4): 8.179828
• Log P: 7.4864
• Molar Refractivity: 155.7565 cm^3
• Polarizability: 63.44785 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Light Yellow Thick Oil

DETAILS

Toronto Research Chemicals - M294413

Substituted pyridine derivatives, 7-(polysubstituted pyridyl)-6-heptenoates, useful for treating hyperproteinaemia, lipoproteinaemia or arteriosclerosis.