(4aR,5R,7S,8aR)-5-(tert-Butyl-diphenyl-silanyloxy)-7-hydroxy-7-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-hexahydro-benzo[1,4]dioxin-2-one | 198469-41-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (4aR,5R,7S,8aR)-5-(tert-Butyl-diphenyl-silanyloxy)-7-hydroxy-7-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-hexahydro-benzo[1,4]dioxin-2-one
• CAS: 198469-41-9
• 化学式: C₅₆H₆₈O₁₁Si
• 分子量: 945.235
• InChiKey: CMYBYQWNHVVXSD-WTMQMVTNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.08
• 重原子数：
  68.0
• 可旋转键数：
  19.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  120.37
• 氢给体数：
  1.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  (4aR,5R,7S,8aR)-5-(tert-Butyl-diphenyl-silanyloxy)-7-hydroxy-7-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-hexahydro-benzo[1,4]dioxin-2-one 生成
  参考文献：
  名称：

  Design and synthesis of sialyl Lex mimetics based on carbocyclic scaffolds derived from (−) quinic acid

  摘要：

  The synthesis of sialyl Lewis(x) mimetic anologs in which the D-glucosamine, D-galactose, and sialic acid residues are replaced individually with appropriate glycomimetics is described. A computational model for predicting bioactive conformations was tested. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10077-4
• 作为产物：
  描述：

  3,4-isopropylidenequinide 在 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 silver trifluoromethanesulfonate 、 sodium hydride 、 二正丁基氧化锡 、 臭氧 、 溶剂黄146 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 62.0h， 生成 (4aR,5R,7S,8aR)-5-(tert-Butyl-diphenyl-silanyloxy)-7-hydroxy-7-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-hexahydro-benzo[1,4]dioxin-2-one
  参考文献：
  名称：

  Design and synthesis of sialyl Lex mimetics based on carbocyclic scaffolds derived from (−) quinic acid

  摘要：

  The synthesis of sialyl Lewis(x) mimetic anologs in which the D-glucosamine, D-galactose, and sialic acid residues are replaced individually with appropriate glycomimetics is described. A computational model for predicting bioactive conformations was tested. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10077-4