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

• ChemBase编号: 219508
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: [C@@H]1([C@@H](O[C@H]2[C@@H](OC(OC2)c2ccccc2)[C@@H]1O)Oc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1[C@H](Oc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C21H23NO6/c1-13(23)22-17-18(24)19-16(27-21(17)26-15-10-6-3-7-11-15)12-25-20(28-19)14-8-4-2-5-9-14/h2-11,16-21,24H,12H2,1H3,(H,22,23)/t16-,17-,18-,19-,20?,21-/m1/s1
• InChIKey: MIUJLSMULFUXEZ-UPGRXVQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275418
• PubChem CID: 16409410

理论计算性质

• Acid pKa: 12.335393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2786562
• LogD (pH = 7.4): 2.278652
• Log P: 2.2786565
• 摩尔折射率: 98.1682 cm^3
• 极化性: 39.648335 Å^3
• 极化表面积: 86.25 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