(2S,3S,4R,5R,6S)-4,5-bis(benzoyloxy)-6-methyl-2-[(trichloroethanimidoyl)oxy]oxan-3-yl benzoate

• ChemBase编号: 178901
• 分子式: C29H24Cl3NO8
• 平均质量: 620.86176
• 单一同位素质量: 619.05674977
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: C[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/C29H24Cl3NO8/c1-17-21(38-24(34)18-11-5-2-6-12-18)22(39-25(35)19-13-7-3-8-14-19)23(27(37-17)41-28(33)29(30,31)32)40-26(36)20-15-9-4-10-16-20/h2-17,21-23,27,33H,1H3/t17-,21+,22+,23-,27-/m0/s1
• InChIKey: PXEXKKMRQLSGBP-FKQKUNFOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-4,5-bis(benzoyloxy)-6-methyl-2-[(trichloroethanimidoyl)oxy]oxan-3-yl benzoate
• IUPAC传统名: (2S,3S,4R,5R,6S)-4,5-bis(benzoyloxy)-6-methyl-2-[(trichloroethanimidoyl)oxy]oxan-3-yl benzoate
• 别名: 6-Deoxy-α-L-galactopyranose 2,3,4-Tribenzoate 1-(2,2,2-Trichloroethanimidate); 1,2,3-Tri-O-benzoyl-α-L-fucopyranose, Trichloroacetimidate

登记号

• CAS号: 180476-30-6
• PubChem SID: 164234811
• PubChem CID: 14353699

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.770516
• LogD (pH = 7.4): 7.7733426
• Log P: 7.773379
• 摩尔折射率: 161.2527 cm^3
• 极化性: 59.05687 Å^3
• 极化表面积: 121.21 Å^2
• 可自由旋转的化学键: 12
• 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: White Solid

安全信息

• 保存注意事项: Store in Freezer