(3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

• ChemBase编号: 210677
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1O)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6?,7-,8+,9+,10+/m0/s1
• InChIKey: KEJGAYKWRDILTF-DEMCRKGTSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC传统名: (3aR,5S,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

登记号

• PubChem SID: 164266587
• PubChem CID: 2723618

理论计算性质

• Acid pKa: 12.956559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47231
• LogD (pH = 7.4): 0.4723088
• 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

产品相关信息

• 分类: Rare Derivatives of Natural Compounds