(3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol

• ChemBase编号: 302438
• 分子式: C14H28O5Si
• 平均质量: 304.45462
• 单一同位素质量: 304.17060053
• SMILES: CC1(O[C@@H]2[C@H](OC([C@@H]2O1)O)CO[Si](C)(C)C(C)(C)C)C
• Canonical SMILES: OC1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H28O5Si/c1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h9-12,15H,8H2,1-7H3/t9-,10-,11-,12?/m1/s1
• InChIKey: JJLRGSYXWAKGJM-KBIHSYGRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol
• IUPAC传统名: (3aR,6R,6aR)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
• 别名: 5-O-叔丁基二甲基硅烷-2,3-O-异亚丙基-α,β-D-呋喃核糖酶; 5-O-tert-Butyldimethylsilyl-2,3-O-isopropylidene-alpha,beta-D-ribofuranose

登记号

• CAS号: 68703-51-5
• MDL号: MFCD01075716

理论计算性质

• Acid pKa: 11.33733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2563994
• LogD (pH = 7.4): 2.2563498
• Log P: 2.2564
• 摩尔折射率: 72.016 cm^3
• 极化性: 31.439545 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 50-53°C
• 比旋光度: -13 (c=1 in chloroform)

安全信息

• TSCA收录: 否