(4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate

• ChemBase编号: 158876
• 分子式: C17H21NO7
• 平均质量: 351.35114
• 单一同位素质量: 351.13180202
• SMILES: [C@@H]12[C@@H]([C@@H](C(O[C@@H]1COC(O2)c1ccccc1)O)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C(O)O[C@H]2[C@@H]([C@@H]1OC(=O)C)OC(OC2)c1ccccc1
• InChI: InChI=1S/C17H21NO7/c1-9(19)18-13-15(23-10(2)20)14-12(24-16(13)21)8-22-17(25-14)11-6-4-3-5-7-11/h3-7,12-17,21H,8H2,1-2H3,(H,18,19)/t12-,13-,14+,15-,16?,17?/m1/s1
• InChIKey: OPEPHRZBCPGJGP-UUVLZXSASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• IUPAC传统名: (4aR,7R,8R,8aR)-7-acetamido-6-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl acetate
• 别名: 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-D-galactopyranose 3-Acetate; 2-(Acetylamino)-2-deoxy-3-O-acetyl-4,6-O-benzylidene-D-galactopyranose

登记号

• PubChem SID: 162253011
• PubChem CID: 71312724

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 11.629295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3856297
• LogD (pH = 7.4): 0.38560528
• Log P: 0.38563025
• 摩尔折射率: 83.0598 cm^3
• 极化性: 33.928173 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 4

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - A150835

Intermediate in the preparation of the T epitope of Threonyl