(3aR,4S,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol

• ChemBase编号: 167760
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)O)OC(O2)(C)C)C1COC(O1)(C)C
• Canonical SMILES: O[C@H]1O[C@@H](C2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h6-10,13H,5H2,1-4H3/t6?,7-,8?,9-,10+/m1/s1
• InChIKey: JWWCLCNPTZHVLF-WVHJSVDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol
• IUPAC传统名: (3aR,4S,6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
• 别名: 2,3:5,6-Bis-O-(1-methylethylidene)-α-D-mannofuranose; NSC 89873; 2,3:5,6-Di-O-isopropylidene-α-D-mannofuranose

登记号

• CAS号: 14131-84-1
• PubChem SID: 162261893
• PubChem CID: 45039045

理论计算性质

• Acid pKa: 11.336936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47230938
• LogD (pH = 7.4): 0.47225985
• Log P: 0.47231
• 摩尔折射率: 60.3374 cm^3
• 极化性: 24.877773 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 122-123°C

安全信息

• 保存条件: Refrigerator