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

• ChemBase编号: 185741
• 分子式: C8H11Cl3O6
• 平均质量: 309.52834
• 单一同位素质量: 307.96212111
• SMILES: [C@H]12[C@@H](O[C@H]([C@H]2O)C(O)CO)O[C@H](O1)C(Cl)(Cl)Cl
• Canonical SMILES: OCC([C@@H]1O[C@@H]2[C@H]([C@@H]1O)O[C@@H](O2)C(Cl)(Cl)Cl)O
• InChI: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6+,7+/m1/s1
• InChIKey: OJYGBLRPYBAHRT-WHZJNLAASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241651
• PubChem CID: 16396378

理论计算性质

• Acid pKa: 12.800186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.08322292
• LogD (pH = 7.4): 0.08322121
• Log P: 0.08322294
• 摩尔折射率: 58.1489 cm^3
• 极化性: 24.079504 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 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