(2S,6Z,9S)-9-[(tert-butyldimethylsilyl)oxy]-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undec-6-en-1-ol

• ChemBase ID: 163387
• Molecular Formular: C24H45NO2SSi
• Molecular Mass: 439.7701
• Monoisotopic Mass: 439.29402722
• SMILES: c1(scc(n1)CC([C@H](C/C=C(/C)\CCC[C@@H](CO)C)O[Si](C)(C)C(C)(C)C)C)C
• Canonical SMILES: OC[C@H](CCC/C(=C\C[C@@H](C(Cc1csc(n1)C)C)O[Si](C(C)(C)C)(C)C)/C)C
• InChI: InChI=1S/C24H45NO2SSi/c1-18(11-10-12-19(2)16-26)13-14-23(27-29(8,9)24(5,6)7)20(3)15-22-17-28-21(4)25-22/h13,17,19-20,23,26H,10-12,14-16H2,1-9H3/b18-13-/t19-,20?,23-/m0/s1
• InChIKey: DZTZTHPQCQSHKT-SBNDYQLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6Z,9S)-9-[(tert-butyldimethylsilyl)oxy]-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undec-6-en-1-ol
• IUPAC Traditional name: (2S,6Z,9S)-9-[(tert-butyldimethylsilyl)oxy]-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undec-6-en-1-ol
• Synonyms: (2S,6Z,9S,10E)-9-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2,6,10-trimethyl-11-(2-methyl-4-thiazolyl)-6,10-undecadien-1-ol; (+)-(2S,6Z,9S,10E)-9-{[tert-Butyl(dimethyl)silyl]oxy}-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)-undeca-6,10-dien-1-ol

Database IDs

• CAS Number: 210690-99-6
• PubChem SID: 162257522
• PubChem CID: 46783568

CALCULATED PROPERTIES

• Acid pKa: 17.418316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7994103
• LogD (pH = 7.4): 5.8023624
• Log P: 5.8024
• Molar Refractivity: 124.1226 cm^3
• Polarizability: 50.611404 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol; Toluene
• Apperance: Colourless Oil