(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate

• ChemBase编号: 178252
• 分子式: C36H36Cl3NO6
• 平均质量: 685.03314
• 单一同位素质量: 683.16082092
• SMILES: O1C([C@H]([C@H]([C@H]([C@@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=N)C(Cl)(Cl)Cl
• Canonical SMILES: N=C(C(Cl)(Cl)Cl)OC1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/t30-,31+,32+,33-,34?/m1/s1
• InChIKey: LMICALCPRSCSMO-BJPULKCASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate
• IUPAC传统名: (3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl 2,2,2-trichloroethanecarboximidate
• 别名: 2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose 2,2,2-Trichloroethanimidate; 2,3,4,6-Tetra-O-benzyl-D-galactopyranose Trichloroacetimidate

登记号

• CAS号: 132748-02-8
• PubChem SID: 164234162
• PubChem CID: 12188071

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 8.702289
• LogD (pH = 7.4): 8.710857
• Log P: 8.710968
• 摩尔折射率: 190.7856 cm^3
• 极化性: 70.868805 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform
• 外观: White Solid
• 熔点: 78-79°C

安全信息

• 保存注意事项: Store in Freezer