(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编号: 163387
• 分子式: C24H45NO2SSi
• 平均质量: 439.7701
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (2S,6Z,9S)-9-[(tert-butyldimethylsilyl)oxy]-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undec-6-en-1-ol
• 别名: (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

登记号

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

理论计算性质

• Acid pKa: 17.418316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7994103
• LogD (pH = 7.4): 5.8023624
• Log P: 5.8024
• 摩尔折射率: 124.1226 cm^3
• 极化性: 50.611404 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol; Toluene
• 外观: Colourless Oil