(2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate

• ChemBase编号: 161003
• 分子式: C26H43N3O9
• 平均质量: 541.63432
• 单一同位素质量: 541.29992997
• SMILES: [C@H]1([C@@H](OC([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)N=[N+]=[N-])OC(=O)C(C)(C)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]([C@@H]1OC([C@@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C26H43N3O9/c1-23(2,3)19(30)34-13-14(28-29-27)15-16(36-20(31)24(4,5)6)17(37-21(32)25(7,8)9)18(35-15)38-22(33)26(10,11)12/h14-18H,13H2,1-12H3/t14?,15-,16-,17+,18?/m0/s1
• InChIKey: JLKYKJIAGQRDOG-NNCLKIPCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• IUPAC传统名: (2S)-2-azido-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• 别名: 5-Azido-5-deoxy-1,2,3,6-tetra-O-pivaloyl-α,β-galactofuranoside

登记号

• PubChem SID: 162255138
• PubChem CID: 71313573

理论计算性质

• Acid pKa: 16.027885
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.736407
• LogD (pH = 7.4): 6.736407
• Log P: 6.8504524
• 摩尔折射率: 133.6315 cm^3
• 极化性: 54.066505 Å^3
• 极化表面积: 143.86 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: White Solid