(3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol

• ChemBase编号: 163264
• 分子式: C14H28O5Si
• 平均质量: 304.45462
• 单一同位素质量: 304.17060053
• SMILES: [C@H]12C([C@H](O[C@H]1O)CO[Si](C)(C)C(C)(C)C)OC(O2)(C)C
• Canonical SMILES: O[C@@H]1O[C@@H](C2[C@@H]1OC(O2)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H28O5Si/c1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h9-12,15H,8H2,1-7H3/t9-,10?,11+,12-/m1/s1
• InChIKey: JJLRGSYXWAKGJM-SGUBAKSOSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol
• IUPAC传统名: (3aS,4R,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
• 别名: 5-O-[(1,1-Dimethylethyl)dimethylsilyl]-2,3-O-(1-methylethylidene)-D-ribose; 5-O-tert-Butyldimethylsilyl-2,3-O-isopropylidene-D-ribose

登记号

• CAS号: 68703-51-5
• PubChem SID: 162257399
• PubChem CID: 71314364

理论计算性质

• Acid pKa: 11.33733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2563994
• LogD (pH = 7.4): 2.2563498
• Log P: 2.2564
• 摩尔折射率: 72.016 cm^3
• 极化性: 31.439545 Å^3
• 极化表面积: 57.15 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: Dichloromethane; Ethyl Acetate
• 外观: Low Melting Solid or Oil at Room Temperature
• 熔点: 34-35°C
• 沸点: 100-102°C/1 mm

安全信息

• 保存条件: -20°C Freezer

参考文献

• Chu, C., et al.: Bioorg. Med. Chem. Lett., 13, 9 (2003)
• Kim, Y., et al.: J. Med. Chem., 51, 3934 (2003)