(3aR,6R,7S,7aR)-7-[(tert-butyldiphenylsilyl)oxy]-6-(hydroxymethyl)-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-ol

• ChemBase编号: 163410
• 分子式: C25H34O6Si
• 平均质量: 458.61936
• 单一同位素质量: 458.21246534
• SMILES: O1C[C@@H]2[C@H]([C@@H]([C@@]1(O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(O2)(C)C
• Canonical SMILES: OC[C@@]1(O)OC[C@@H]2[C@H]([C@@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• InChI: InChI=1S/C25H34O6Si/c1-23(2,3)32(18-12-8-6-9-13-18,19-14-10-7-11-15-19)31-22-21-20(29-24(4,5)30-21)16-28-25(22,27)17-26/h6-15,20-22,26-27H,16-17H2,1-5H3/t20-,21-,22+,25-/m1/s1
• InChIKey: LYEYVIPMFIHSLX-ILSIFQBBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6R,7S,7aR)-7-[(tert-butyldiphenylsilyl)oxy]-6-(hydroxymethyl)-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-ol
• IUPAC传统名: (3aR,6R,7S,7aR)-7-[(tert-butyldiphenylsilyl)oxy]-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-ol
• 别名: 3-tert-Butyldiphenylsilyl-4,5-O-(1-methylethyldiene)-β-D-fructopyranose

登记号

• PubChem SID: 162257545
• PubChem CID: 57370062

理论计算性质

• Acid pKa: 10.316833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.243593
• LogD (pH = 7.4): 5.243075
• Log P: 5.2436
• 摩尔折射率: 117.8043 cm^3
• 极化性: 49.351864 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Syrup

详细说明

Toronto Research Chemicals - B691715

Intermediate in the preparation of 2,3-Desisopropylidene Topiramate, a metabolite of Topiramate