2-[3-Oxo-3-phenyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl)-propyl]-malonic acid di-tert-butyl ester | 195703-08-3

• 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: 2-[3-Oxo-3-phenyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl)-propyl]-malonic acid di-tert-butyl ester
• CAS: 195703-08-3
• 化学式: C₃₅H₅₂O₅
• 分子量: 552.795
• InChiKey: XTHBJVDCRZCKSO-YCWDGKGTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.36
• 重原子数：
  40.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  69.67
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-[3-Oxo-3-phenyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl)-propyl]-malonic acid di-tert-butyl ester 在 palladium on activated charcoal 氢气 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 20.0h， 生成 2-[3-Phenyl-1-((1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-decahydro-naphthalen-1-ylmethyl)-propyl]-malonic acid
  参考文献：
  名称：

  Synthesis and phosphatase inhibitory activity of analogs of sulfircin

  摘要：

  Analogs of sulfircin (1) were synthesized and tested for inhibitory activity against a panel of phosphatases. We attempted to optimize the potency and selectivity of sulfircin for Cdc25A by modifying three structural areas of the molecule. An anionic group is required for potency and malonate was found to be an effective substitute for sulfate. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00357-0
• 作为产物：
  描述：

  2-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)acetaldehyde 在 sodium hydride 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 29.0h， 生成 2-[3-Oxo-3-phenyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl)-propyl]-malonic acid di-tert-butyl ester
  参考文献：
  名称：

  Synthesis and phosphatase inhibitory activity of analogs of sulfircin

  摘要：

  Analogs of sulfircin (1) were synthesized and tested for inhibitory activity against a panel of phosphatases. We attempted to optimize the potency and selectivity of sulfircin for Cdc25A by modifying three structural areas of the molecule. An anionic group is required for potency and malonate was found to be an effective substitute for sulfate. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00357-0