[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate

• ChemBase编号: 84909
• 分子式: C17H21ClN2O10
• 平均质量: 448.80904
• 单一同位素质量: 448.08847256
• SMILES: O1[C@H](c2nnc(o2)CCl)[C@@H]([C@H](OC(=O)C)[C@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: ClCc1nnc(o1)[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H21ClN2O10/c1-7(21)25-6-11-13(26-8(2)22)14(27-9(3)23)15(28-10(4)24)16(29-11)17-20-19-12(5-18)30-17/h11,13-16H,5-6H2,1-4H3/t11-,13+,14-,15-,16+/m1/s1
• InChIKey: WJEKBIOJDBYVCV-ZIRHEVKLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]oxan-2-yl]methyl acetate
• 别名: 3,5-di(acetyloxy)-2-[(acetyloxy)methyl]-6-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]tetrahydro-2H-pyran-4-yl acetate

登记号

• MDL号: MFCD00220132
• PubChem SID: 162072025
• PubChem CID: 71299493

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1523695
• LogD (pH = 7.4): -1.1523695
• Log P: -1.1523695
• 摩尔折射率: 95.3039 cm^3
• 极化性: 38.4587 Å^3
• 极化表面积: 153.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true