2-(5-Benzyloxy-2-hydroxy-phenylsulfanyl)-3-methyl-1-(4-triisopropylsilanyloxy-phenyl)-butan-1-one | 719311-32-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(5-Benzyloxy-2-hydroxy-phenylsulfanyl)-3-methyl-1-(4-triisopropylsilanyloxy-phenyl)-butan-1-one
• CAS: 719311-32-7
• 化学式: C₃₃H₄₄O₄SSi
• 分子量: 564.861
• InChiKey: LOFGBABYAIEDDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.53
• 重原子数：
  39.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  55.76
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(5-Benzyloxy-2-hydroxy-phenylsulfanyl)-3-methyl-1-(4-triisopropylsilanyloxy-phenyl)-butan-1-one 在 三乙基硅烷 、 偶氮二甲酸二异丙酯 、 四丁基氟化铵 、 ammonium formate 、 钯 、 溶剂黄146 、 三苯基膦 、 三氟乙酸 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 乙酸乙酯 为溶剂， 生成 (2R,3S)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3-propan-2-yl-2,3-dihydro-1,4-benzoxathiin-6-ol
  参考文献：
  名称：

  Estrogen receptor ligands. Part 3: The SAR of dihydrobenzoxathiin SERMs

  摘要：

  A series of 3-alkyl, 3-cycloalkyl, and 3-heteroaryl dihydrobenzoxathim analogs 1 were prepared and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. In general, the compounds were found to exhibit a high degree of selectivity for ERalpha over ERbeta, but were less potent than the original lead compound la in the inhibition of estradiol-driven uterine proliferation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.084
• 作为产物：
  描述：

  3-methyl-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-1-one 在 phenyltrimethylammonium tribromide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(5-Benzyloxy-2-hydroxy-phenylsulfanyl)-3-methyl-1-(4-triisopropylsilanyloxy-phenyl)-butan-1-one
  参考文献：
  名称：

  Estrogen receptor ligands. Part 3: The SAR of dihydrobenzoxathiin SERMs

  摘要：

  A series of 3-alkyl, 3-cycloalkyl, and 3-heteroaryl dihydrobenzoxathim analogs 1 were prepared and evaluated for estrogen/anti-estrogen activity in both in vitro and in vivo models. In general, the compounds were found to exhibit a high degree of selectivity for ERalpha over ERbeta, but were less potent than the original lead compound la in the inhibition of estradiol-driven uterine proliferation. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.084