methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 178902
• 分子式: C30H24Cl3NO10
• 平均质量: 664.87126
• 单一同位素质量: 663.04657901
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1C(=O)OC)OC(=N)C(Cl)(Cl)Cl)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C30H24Cl3NO10/c1-39-27(38)22-20(40-24(35)17-11-5-2-6-12-17)21(41-25(36)18-13-7-3-8-14-18)23(28(43-22)44-29(34)30(31,32)33)42-26(37)19-15-9-4-10-16-19/h2-16,20-23,28,34H,1H3/t20-,21-,22-,23+,28+/m0/s1
• InChIKey: NEJKVTFPWPZGFX-WLGPCAMQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
• 别名: Methyl-(2,3,4-tri-O-benzoyl-α-D-glucopyranosyl Trichloroacetimidate)uronate; 2,3,4-Tri-O-benzoyl-α-D-glucuronic Acid Methyl Ester, Trichloroacetimidate

登记号

• CAS号: 169557-99-7
• PubChem SID: 164234812
• PubChem CID: 10394646

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 7.1898837
• LogD (pH = 7.4): 7.1926026
• Log P: 7.1926374
• 摩尔折射率: 167.4329 cm^3
• 极化性: 61.764156 Å^3
• 极化表面积: 147.51 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 136-139°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Acid Sensitive, Temperature Sensitive