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

• ChemBase编号: 219204
• 分子式: C22H25NO7
• 平均质量: 415.4364
• 单一同位素质量: 415.16310215
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1c(OC)cccc1)NC(=O)C
• Canonical SMILES: COc1ccccc1O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O)c1ccccc1
• InChI: InChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-8-4-3-5-9-14)29-22(18)28-16-11-7-6-10-15(16)26-2/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20-,21?,22-/m1/s1
• InChIKey: ALKOZBGCSKIQAN-RPVYJRQVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275114
• PubChem CID: 16409119

理论计算性质

• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.234673
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1209848
• LogD (pH = 7.4): 2.1209795
• Log P: 2.1209853
• 摩尔折射率: 104.6314 cm^3
• 极化性: 42.190086 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds