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

• ChemBase编号: 161646
• 分子式: C16H22O6
• 平均质量: 310.34228
• 单一同位素质量: 310.14163842
• SMILES: O1C[C@@H]2[C@H]([C@H]([C@@]1(O)CO)OCc1ccccc1)OC(O2)(C)C
• Canonical SMILES: OC[C@@]1(O)OC[C@@H]2[C@H]([C@H]1OCc1ccccc1)OC(O2)(C)C
• InChI: InChI=1S/C16H22O6/c1-15(2)21-12-9-20-16(18,10-17)14(13(12)22-15)19-8-11-6-4-3-5-7-11/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13-,14-,16-/m1/s1
• InChIKey: IAUQVXMYMFREHC-IXYNUQLISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255781
• PubChem CID: 71313857

理论计算性质

• Acid pKa: 10.286705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3120178
• LogD (pH = 7.4): 1.3114622
• Log P: 1.312025
• 摩尔折射率: 77.9316 cm^3
• 极化性: 31.354502 Å^3
• 极化表面积: 77.38 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

• 溶解度: Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B285690

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