1-[2-(4-{(S)-[(R)-2-(tert-Butyl-dimethyl-silanyloxy)-7-triisopropylsilanyloxy-10H-9-thia-phenanthren-10-yl]-triethylsilanyloxy-methyl}-phenoxy)-ethyl]-pyrrolidine | 845440-30-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-[2-(4-{(S)-[(R)-2-(tert-Butyl-dimethyl-silanyloxy)-7-triisopropylsilanyloxy-10H-9-thia-phenanthren-10-yl]-triethylsilanyloxy-methyl}-phenoxy)-ethyl]-pyrrolidine
• CAS: 845440-30-4
• 化学式: C₄₇H₇₅NO₄SSi₃
• 分子量: 834.439
• InChiKey: PGQORKATAHINBI-CRCOQUFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.68
• 重原子数：
  56.0
• 可旋转键数：
  18.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  40.16
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-[2-(4-{(S)-[(R)-2-(tert-Butyl-dimethyl-silanyloxy)-7-triisopropylsilanyloxy-10H-9-thia-phenanthren-10-yl]-triethylsilanyloxy-methyl}-phenoxy)-ethyl]-pyrrolidine 在 potassium carbonate 作用下， 以 乙醇 、 水 为溶剂， 以75%的产率得到(6R)-6-[(S)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-triethylsilyloxymethyl]-3-tri(propan-2-yl)silyloxy-6H-benzo[c]thiochromen-8-ol
  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 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 1-[2-(4-{(S)-[(R)-2-(tert-Butyl-dimethyl-silanyloxy)-7-triisopropylsilanyloxy-10H-9-thia-phenanthren-10-yl]-triethylsilanyloxy-methyl}-phenoxy)-ethyl]-pyrrolidine
  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