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

• ChemBase编号: 194076
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1c2c(ccc1)cccc2)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)Oc1cccc2c1cccc2
• InChI: InChI=1S/C21H25NO6/c1-12(23)22-17-18(24)19-16(11-25-21(2,3)28-19)27-20(17)26-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16-20,24H,11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: HIMGRAHFJJIWAE-LASHMREHSA-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-(naphthalen-1-yloxy)-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-(naphthalen-1-yloxy)-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

登记号

• PubChem SID: 164249986
• PubChem CID: 6979991

理论计算性质

• 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: 12.519501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8054783
• LogD (pH = 7.4): 1.8054756
• Log P: 1.8054786
• 摩尔折射率: 99.9418 cm^3
• 极化性: 41.2201 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds