(3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one

• ChemBase编号: 163281
• 分子式: C11H24O3Si
• 平均质量: 232.39196
• 单一同位素质量: 232.14947116
• SMILES: OCC[C@@H](C(=O)C)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC[C@@H](C(=O)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C11H24O3Si/c1-9(13)10(7-8-12)14-15(5,6)11(2,3)4/h10,12H,7-8H2,1-6H3/t10-/m0/s1
• InChIKey: UUSDHTAHRYBCMB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one
• IUPAC传统名: (3S)-3-[(tert-butyldimethylsilyl)oxy]-5-hydroxypentan-2-one
• 别名: (3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-5-hydroxy-2-pentanone; (-)-(3S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-5-hydroxypentan-2-one

登记号

• CAS号: 218615-21-5
• PubChem SID: 162257416
• PubChem CID: 10633359

理论计算性质

• Acid pKa: 15.8670225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8912
• LogD (pH = 7.4): 1.8912
• Log P: 1.8912
• 摩尔折射率: 58.6481 cm^3
• 极化性: 25.317305 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Clear Colourless Liquid