erythro-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>octanoic acid | 120578-84-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: erythro-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>octanoic acid
• 英文别名: erythro-5,6-bis[4-(tert-butyldimethylsiloxy)phenyl]octanoic acid
• CAS: 120578-84-9
• 化学式: C₃₂H₅₂O₄Si₂
• 分子量: 556.933
• InChiKey: URONFTLPCBXXLN-URLMMPGGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.99
• 重原子数：
  38.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  55.76
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  erythro-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>octanoic acid 在 吡啶 、 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 erythro-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>-1-octyl mesylate
  参考文献：
  名称：

  Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors

  摘要：

  With the erythro-hexestrol derivative 2 as the starting material, a variety of cytotoxic linked hexestrol (HEX) compounds were prepared including the HEX-N-lost derivative 36, the HEX-(chloroethyl)nitrosourea 38, the HEX-cyclophosphamide 44, and the HEX-epoxide 68. Relative binding affinity to estradiol receptors were in the magnitude of 1%, similar to that of comparable diethylstilbestrol compounds. HEX derivatives with long polyether spacers (64, 65, 70, 71) showed no significant decrease in binding affinity in contrast to derivatives with other bulky side chains.

  DOI：

  10.1021/jm00127a023
• 作为产物：
  描述：

  tert-butyldimethylsilyl (5R*,6S*)-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>octanoate 在 甲醇 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 erythro-5,6-bis<4-(tert-butyldimethylsiloxy)phenyl>octanoic acid
  参考文献：
  名称：

  Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors

  摘要：

  With the erythro-hexestrol derivative 2 as the starting material, a variety of cytotoxic linked hexestrol (HEX) compounds were prepared including the HEX-N-lost derivative 36, the HEX-(chloroethyl)nitrosourea 38, the HEX-cyclophosphamide 44, and the HEX-epoxide 68. Relative binding affinity to estradiol receptors were in the magnitude of 1%, similar to that of comparable diethylstilbestrol compounds. HEX derivatives with long polyether spacers (64, 65, 70, 71) showed no significant decrease in binding affinity in contrast to derivatives with other bulky side chains.

  DOI：

  10.1021/jm00127a023