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

• ChemBase编号: 220430
• 分子式: C17H21Cl2NO6
• 平均质量: 406.25774
• 单一同位素质量: 405.07459276
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1c(cc(cc1)Cl)Cl)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(cc1Cl)Cl
• InChI: InChI=1S/C17H21Cl2NO6/c1-8(21)20-13-14(22)15-12(7-23-17(2,3)26-15)25-16(13)24-11-5-4-9(18)6-10(11)19/h4-6,12-16,22H,7H2,1-3H3,(H,20,21)/t12-,13-,14-,15-,16-/m1/s1
• InChIKey: HMPPVFBSLHSKFR-OXGONZEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276340
• PubChem CID: 17572241

理论计算性质

• Acid pKa: 11.075768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0240898
• LogD (pH = 7.4): 2.02401
• Log P: 2.0240912
• 摩尔折射率: 93.1012 cm^3
• 极化性: 37.68309 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds