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

• ChemBase编号: 171897
• 分子式: C10H18O8S
• 平均质量: 298.31012
• 单一同位素质量: 298.07223854
• SMILES: [C@@H]12[C@@H]([C@H](O[C@@H]1OC(O2)(C)C)C(O)COS(=O)(=O)C)O
• Canonical SMILES: OC([C@H]1O[C@H]2[C@@H]([C@@H]1O)OC(O2)(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C10H18O8S/c1-10(2)17-8-6(12)7(16-9(8)18-10)5(11)4-15-19(3,13)14/h5-9,11-12H,4H2,1-3H3/t5?,6-,7+,8+,9+/m0/s1
• InChIKey: SVZJUFZKGHXMOP-HTOGSTSBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl methanesulfonate
• IUPAC传统名: 2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl methanesulfonate
• 别名: 1,2-O-Isopropylidene-6-methyl-sulfonyl-α-D-glucofuranose

登记号

• CAS号: 33557-25-4
• PubChem SID: 164227807
• PubChem CID: 71749606

理论计算性质

• Acid pKa: 12.78318
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2939504
• LogD (pH = 7.4): -1.2939522
• Log P: -1.2939504
• 摩尔折射率: 60.8829 cm^3
• 极化性: 26.223034 Å^3
• 极化表面积: 111.52 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: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate
• 外观: White Crystalline Solid
• 熔点: 104°C