1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase编号: 209096
• 分子式: C9H16O6
• 平均质量: 220.21974
• 单一同位素质量: 220.09468823
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1O)C(O)CO)OC(O2)(C)C
• Canonical SMILES: OCC([C@H]1O[C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)O
• InChI: InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4?,5-,6+,7+,8+/m0/s1
• InChIKey: BGGCXQKYCBBHAH-XUQKIGAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265006
• PubChem CID: 2723655

理论计算性质

• Acid pKa: 12.800016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2301146
• LogD (pH = 7.4): -1.2301164
• Log P: -1.2301146
• 摩尔折射率: 48.1304 cm^3
• 极化性: 20.00014 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds