(S)-[(6R)-8-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxy-6H-benzo[c]thiochromen-6-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol | 845439-81-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• 英文名称: (S)-[(6R)-8-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxy-6H-benzo[c]thiochromen-6-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
• CAS: 845439-81-8
• 化学式: C₄₁H₆₁NO₄SSi₂
• 分子量: 720.177
• InChiKey: GDRZVAROLBJGMR-IOLBBIBUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.65
• 重原子数：
  49
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  76.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (S)-[(6R)-8-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxy-6H-benzo[c]thiochromen-6-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol 在 四丁基氟化铵 作用下， 生成
  参考文献：
  名称：

  Estrogen Receptor Ligands. 12. Synthesis of the Major Metabolites of an ERα-Selective, Dihydrobenzoxathiin Antagonist for Osteoporosis

  摘要：

  During the course of drug metabolism studies, a major metabolite of compound 1 was detected in rhesus monkeys and assigned structure 4. The intriguing biotransformation of 1 leading to 4 was confirmed by a 19-step total synthesis starting from resorcinol (11). the key feature of which was the construction of the oxygen bridge utilizing a phenolic oxidation and trapping sequence. In addition.. the synthesis of a related metabolite (5) is described.

  DOI：

  10.1021/ol047741f
• 作为产物：
  描述：

  3-(benzyloxy)-8-methoxy-6H-benzo[c]chromen-6-one 在 三乙基硅烷 、 4-二甲氨基吡啶 、 sodium hydroxide 、 lithium aluminium tetrahydride 、 三甲基铝 、 仲丁基锂 、 三溴化硼 、 sodium hydride 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二苯醚 为溶剂， 反应 4.0h， 生成 (S)-[(6R)-8-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxy-6H-benzo[c]thiochromen-6-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
  参考文献：
  名称：

  Estrogen Receptor Ligands. 12. Synthesis of the Major Metabolites of an ERα-Selective, Dihydrobenzoxathiin Antagonist for Osteoporosis

  摘要：

  During the course of drug metabolism studies, a major metabolite of compound 1 was detected in rhesus monkeys and assigned structure 4. The intriguing biotransformation of 1 leading to 4 was confirmed by a 19-step total synthesis starting from resorcinol (11). the key feature of which was the construction of the oxygen bridge utilizing a phenolic oxidation and trapping sequence. In addition.. the synthesis of a related metabolite (5) is described.

  DOI：

  10.1021/ol047741f