[(1R,2S,6S,9R)-4,4,11,11-tetrakis(2H3)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

• ChemBase编号: 167752
• 分子式: C12H20O6
• 平均质量: 260.2836
• 单一同位素质量: 260.12598836
• SMILES: O1C[C@@H]2[C@H]([C@H]3[C@@]1(OC(O3)(C)C)CO)OC(O2)(C)C
• Canonical SMILES: OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
• InChIKey: PSSHGMIAIUYOJF-XBWDGYHZSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2S,6S,9R)-4,4,11,11-tetrakis(^2H₃)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl]methanol
• IUPAC传统名: [(1R,2S,6S,9R)-4,4,11,11-tetrakis(^2H₃)methyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-6-yl]methanol
• 别名: 2,3:4,5-Bis-O-(1-methylethylidene)-β-D-fructopyranose; 2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose-d12

登记号

• PubChem SID: 162261885
• PubChem CID: 45039042

理论计算性质

• Acid pKa: 13.497552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64684993
• LogD (pH = 7.4): 0.6468496
• Log P: 0.64684993
• 摩尔折射率: 60.7748 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

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 94-96°C

参考文献

• Brady, F.R., et al.: Carbohyd. Res., 15, 35 (1970)