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

• ChemBase编号: 201977
• 分子式: C21H25NO11
• 平均质量: 467.4233
• 单一同位素质量: 467.14276063
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1c(C(=O)N)cccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2ccccc2C(=O)N)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H25NO11/c1-10(23)28-9-16-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(33-16)32-15-8-6-5-7-14(15)20(22)27/h5-8,16-19,21H,9H2,1-4H3,(H2,22,27)/t16-,17-,18+,19-,21?/m1/s1
• InChIKey: UUFPXZXXGUXZNE-AVPDHNOJSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164257887
• PubChem CID: 16399974

理论计算性质

• Acid pKa: 13.594126
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.016754298
• LogD (pH = 7.4): 0.016754584
• Log P: 0.016754337
• 摩尔折射率: 105.8677 cm^3
• 极化性: 42.9719 Å^3
• 极化表面积: 166.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds