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

• ChemBase编号: 194112
• 分子式: C18H25NO7
• 平均质量: 367.3936
• 单一同位素质量: 367.16310215
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O)(C)C
• InChI: InChI=1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-11(22-4)6-8-12/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: HIJHNNAKJPQRND-WRQOLXDDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250022
• PubChem CID: 11874663

理论计算性质

• Acid pKa: 12.238659
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.65833026
• LogD (pH = 7.4): 0.6583249
• Log P: 0.65833056
• 摩尔折射率: 89.9548 cm^3
• 极化性: 36.33674 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4
• 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