(3R,4S,5R,6R)-4-(acetyloxy)-5-azido-3-methoxy-6-methyloxan-2-yl acetate

• ChemBase编号: 161066
• 分子式: C11H17N3O6
• 平均质量: 287.26918
• 单一同位素质量: 287.11173528
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)N=[N+]=[N-])OC(=O)C)OC)OC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@H](C)OC([C@H]([C@H]1OC(=O)C)OC)OC(=O)C
• InChI: InChI=1S/C11H17N3O6/c1-5-8(13-14-12)9(19-6(2)15)10(17-4)11(18-5)20-7(3)16/h5,8-11H,1-4H3/t5-,8-,9+,10-,11?/m1/s1
• InChIKey: ODLASXVOYXIJIR-SWSJCFRNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5R,6R)-4-(acetyloxy)-5-azido-3-methoxy-6-methyloxan-2-yl acetate
• IUPAC传统名: (3R,4S,5R,6R)-4-(acetyloxy)-5-azido-3-methoxy-6-methyloxan-2-yl acetate
• 别名: 4-Azido-4,6-dideoxy-2-O-methyl-1,3-O-diacetyl-D-glucopyranose

登记号

• PubChem SID: 162255201
• PubChem CID: 71313597

理论计算性质

• Acid pKa: 15.696025
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34604686
• LogD (pH = 7.4): 0.34604686
• Log P: 0.4600925
• 摩尔折射率: 63.7264 cm^3
• 极化性: 25.715464 Å^3
• 极化表面积: 100.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid