Phosphoric acid dibenzyl ester (1R,3aR,4S,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl ester | 755002-40-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: Phosphoric acid dibenzyl ester (1R,3aR,4S,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl ester
• CAS: 755002-40-5
• 化学式: C₃₄H₅₁O₄P
• 分子量: 554.75
• InChiKey: GPTDMPYEXFGQEY-GJUAJPGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.23
• 重原子数：
  39.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Phosphoric acid dibenzyl ester (1R,3aR,4S,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl ester 在 钯 氢气 作用下， 以 乙醇 为溶剂， 以88%的产率得到Phosphoric acid mono-[(1R,3aR,4S,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl] ester
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083
• 作为产物：
  描述：

  [(1R,3aR,4S,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-methanol 在 四氮唑 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 Phosphoric acid dibenzyl ester (1R,3aR,4S,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl ester
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083