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

• ChemBase编号: 84843
• 分子式: C12H17N3O7
• 平均质量: 315.27928
• 单一同位素质量: 315.1066499
• SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H17N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h5,9-12H,1-4H3/t5-,9-,10+,11-,12-/m0/s1
• InChIKey: MKZJGETUNXHZRX-WWSHQCSISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-azido-6-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-azido-6-methyloxan-3-yl acetate
• 别名: 1-[3,4,5-tri(acetyloxy)-6-methyltetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium

登记号

• MDL号: MFCD00205289
• PubChem SID: 162071959
• PubChem CID: 71299487

理论计算性质

• Acid pKa: 4.498341
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15570326
• LogD (pH = 7.4): 0.14420904
• Log P: 0.25809142
• 摩尔折射率: 68.1267 cm^3
• 极化性: 27.698343 Å^3
• 极化表面积: 117.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true