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

• ChemBase编号: 187488
• 分子式: C28H29NO7
• 平均质量: 491.53236
• 单一同位素质量: 491.19440227
• SMILES: [C@H]1([C@H]([C@@H]2OC(OC[C@H]2O[C@@H]1OCc1ccccc1)c1ccccc1)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H29NO7/c30-24-23(29-28(31)34-17-20-12-6-2-7-13-20)27(32-16-19-10-4-1-5-11-19)35-22-18-33-26(36-25(22)24)21-14-8-3-9-15-21/h1-15,22-27,30H,16-18H2,(H,29,31)/t22-,23-,24-,25-,26?,27+/m1/s1
• InChIKey: GJRJFZKTDPTSKN-SIUAEXTNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243398
• PubChem CID: 15126963

理论计算性质

• Acid pKa: 13.025289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.6558685
• LogD (pH = 7.4): 4.6558676
• Log P: 4.6558685
• 摩尔折射率: 129.5083 cm^3
• 极化性: 51.765156 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds