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

• ChemBase编号: 194225
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H25NO6/c1-10-5-7-12(8-6-10)23-17-14(19-11(2)20)15(21)16-13(24-17)9-22-18(3,4)25-16/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: VVSILPIHCMHNLR-WRQOLXDDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250135
• PubChem CID: 7082802

理论计算性质

• Log P: 1.3294232
• 摩尔折射率: 88.5328 cm^3
• 极化性: 35.5444 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.434833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.329423
• LogD (pH = 7.4): 1.3294196

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds