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

• ChemBase编号: 188424
• 分子式: C20H23NO12
• 平均质量: 469.39612
• 单一同位素质量: 469.12202518
• SMILES: [C@H]1([C@H]([C@@H](C(OC1Oc1ccc([N+](=O)[O-])cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16?,17-,18+,19-,20?/m1/s1
• InChIKey: BEUISCKWILNFIL-FNNTYFIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244334
• PubChem CID: 16397081

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1060982
• LogD (pH = 7.4): 1.1060982
• Log P: 1.1060982
• 摩尔折射率: 104.114 cm^3
• 极化性: 42.07687 Å^3
• 极化表面积: 169.48 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: Rare Derivatives of Natural Compounds