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

• ChemBase编号: 167916
• 分子式: C19H26O8S
• 平均质量: 414.46994
• 单一同位素质量: 414.13483879
• SMILES: [C@@H]1(C([C@H]2[C@H](O1)OC(O2)(C)C)OS(=O)(=O)c1ccc(cc1)C)C1COC(O1)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1[C@@H]2OC(O[C@H]2O[C@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C19H26O8S/c1-11-6-8-12(9-7-11)28(20,21)27-15-14(13-10-22-18(2,3)24-13)23-17-16(15)25-19(4,5)26-17/h6-9,13-17H,10H2,1-5H3/t13?,14-,15?,16-,17+/m0/s1
• InChIKey: FOVFLADZRUACHW-SSNHOHEISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (3aR,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl 4-methylbenzenesulfonate
• 别名: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-gulofuranose 4-Methylbenzenesulfonate; 1,2:5,6-Di-O-isopropylidene-3-O-tosyl-α-D-gulofuranose

登记号

• CAS号: 19131-06-7
• PubChem SID: 162262049
• PubChem CID: 71316288

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0364218
• LogD (pH = 7.4): 3.0364218
• Log P: 3.0364218
• 摩尔折射率: 98.2801 cm^3
• 极化性: 40.434692 Å^3
• 极化表面积: 89.52 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: Chloroform; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid