N-[(4aR,6S,7R,8R,8aS)-6-(4-acetylphenoxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase编号: 219427
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1ccc(C(=O)C)cc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H25NO7/c1-13(25)15-8-10-17(11-9-15)29-23-19(24-14(2)26)20(27)21-18(30-23)12-28-22(31-21)16-6-4-3-5-7-16/h3-11,18-23,27H,12H2,1-2H3,(H,24,26)/t18-,19-,20-,21-,22?,23-/m1/s1
• InChIKey: YFPZJQZIRKMAKS-NUVHBUHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4aR,6S,7R,8R,8aS)-6-(4-acetylphenoxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC传统名: N-[(4aR,6S,7R,8R,8aS)-6-(4-acetylphenoxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164275337
• PubChem CID: 16409332

理论计算性质

• Acid pKa: 12.182527
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8363037
• LogD (pH = 7.4): 1.8362975
• Log P: 1.836304
• 摩尔折射率: 108.571 cm^3
• 极化性: 43.403904 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 5
• 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