{(1R,2R,3S,5S)-3-(tert-Butyl-diphenyl-silanyloxy)-2-hydroxy-5-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-cyclohexyloxy}-acetic acid methyl ester | 198469-47-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: {(1R,2R,3S,5S)-3-(tert-Butyl-diphenyl-silanyloxy)-2-hydroxy-5-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-cyclohexyloxy}-acetic acid methyl ester
• CAS: 198469-47-5
• 化学式: C₅₇H₇₂O₁₁Si
• 分子量: 961.278
• InChiKey: RZAXXRKYLBMESK-IUCMGPJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.57
• 重原子数：
  69.0
• 可旋转键数：
  22.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.46
• 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：

  {(1R,2R,3S,5S)-3-(tert-Butyl-diphenyl-silanyloxy)-2-hydroxy-5-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-cyclohexyloxy}-acetic acid methyl ester 在 palladium dihydroxide AcOH buffer 、 四丁基氟化铵 、 氢气 作用下， 以 乙醇 为溶剂， 反应 32.0h， 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 palladium on activated charcoal 4-二甲氨基吡啶 、 lithium aluminium tetrahydride 、 氢气 、 silver trifluoromethanesulfonate 、 sodium hydride 、 二正丁基氧化锡 、 臭氧 、 溶剂黄146 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 76.0h， 生成 {(1R,2R,3S,5S)-3-(tert-Butyl-diphenyl-silanyloxy)-2-hydroxy-5-[2-methyl-2-((2S,3S,4R,5R,6S)-3,4,5-tris-benzyloxy-6-methyl-tetrahydro-pyran-2-yloxy)-propoxymethyl]-cyclohexyloxy}-acetic acid methyl ester
  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