N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 158909
• 分子式: C11H19NO6
• 平均质量: 261.27166
• 单一同位素质量: 261.12123733
• SMILES: [C@H]1([C@@H](C(O[C@H]2[C@H]1OC(OC2)(C)C)O)NC(=O)C)O
• Canonical SMILES: CC(=O)N[C@@H]1C(O)O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C
• InChI: InChI=1S/C11H19NO6/c1-5(13)12-7-8(14)9-6(17-10(7)15)4-16-11(2,3)18-9/h6-10,14-15H,4H2,1-3H3,(H,12,13)/t6-,7-,8-,9-,10?/m1/s1
• InChIKey: KHSNVBRWHNOPEI-WWGUJXLXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• 别名: 2-(Acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)-D-glucose; 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-glucopyranose

登记号

• CAS号: 50605-09-9
• PubChem SID: 162253044
• PubChem CID: 11459651

理论计算性质

• Acid pKa: 11.642663
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5181503
• LogD (pH = 7.4): -1.5181742
• Log P: -1.5181499
• 摩尔折射率: 59.2317 cm^3
• 极化性: 24.261131 Å^3
• 极化表面积: 97.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 184-186°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A158350

A useful synthetic intermediate for carbohydrate chemistry.

参考文献

• Vypel, H. et al.: J. Med. Chem. 34, 2759 (1991)
• Kuboki, A., et al.: Biosci., Biotechnol., Biochem., 62, 1581 (1991)