(4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate

• ChemBase编号: 185382
• 分子式: C29H29NO7
• 平均质量: 503.54306
• 单一同位素质量: 503.19440227
• SMILES: [C@H]1([C@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OC(=O)c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C29H29NO7/c1-19(31)30-24-26(36-27(32)21-13-7-3-8-14-21)25-23(18-34-28(37-25)22-15-9-4-10-16-22)35-29(24)33-17-20-11-5-2-6-12-20/h2-16,23-26,28-29H,17-18H2,1H3,(H,30,31)/t23-,24-,25-,26-,28?,29+/m1/s1
• InChIKey: LQJFJWAUQYLCIP-VJWDNJIJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate
• IUPAC传统名: (4aR,6S,7R,8R,8aS)-6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl benzoate

登记号

• PubChem SID: 164241292
• PubChem CID: 16396270

理论计算性质

• Acid pKa: 12.357042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.807404
• LogD (pH = 7.4): 4.8074
• Log P: 4.8074045
• 摩尔折射率: 133.0941 cm^3
• 极化性: 53.03508 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds