2-[Tert-butyl(dimethyl)silyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one | 533884-98-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-[Tert-butyl(dimethyl)silyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• CAS: 533884-98-9
• 化学式: C₁₉H₂₆O₃Si
• 分子量: 330.499
• InChiKey: UQPKMELGZOYZEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.06
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[Tert-butyl(dimethyl)silyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one 在 四丁基氟化铵 、 二异丁基氢化铝 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 生成 6-(4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-2-ol
  参考文献：
  名称：

  Benzopyrans as selective estrogen receptor β agonists (SERBAs). Part 2: Structure–activity relationship studies on the benzopyran scaffold

  摘要：

  Benzopyrans are selective estrogen receptor (ER) 0 agonists (SERBAs), which bind the ER subtypes a and in opposite orientations. Here we describe structure-activity relationship studies that led to the discovery of bezopyran 5b. X-ray crystal structures of 5b and a non-selective analog 5c in ER alpha help explain the observed selectivity of the benzopyran platform. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.051
• 作为产物：
  描述：

  2-环己酮甲酸乙酯 在 咪唑 、 硫酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[Tert-butyl(dimethyl)silyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
  参考文献：
  名称：

  Benzopyrans as selective estrogen receptor β agonists (SERBAs). Part 2: Structure–activity relationship studies on the benzopyran scaffold

  摘要：

  Benzopyrans are selective estrogen receptor (ER) 0 agonists (SERBAs), which bind the ER subtypes a and in opposite orientations. Here we describe structure-activity relationship studies that led to the discovery of bezopyran 5b. X-ray crystal structures of 5b and a non-selective analog 5c in ER alpha help explain the observed selectivity of the benzopyran platform. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.051

文献信息

• Benzopyrans as selective estrogen receptor β agonists (SERBAs). Part 2: Structure–activity relationship studies on the benzopyran scaffold
  作者：Timothy I. Richardson、Bryan H. Norman、Charles W. Lugar、Scott A. Jones、Yong Wang、Jim D. Durbin、Venkatesh Krishnan、Jeffrey A. Dodge

  DOI：10.1016/j.bmcl.2007.04.051

  日期：2007.7

  Benzopyrans are selective estrogen receptor (ER) 0 agonists (SERBAs), which bind the ER subtypes a and in opposite orientations. Here we describe structure-activity relationship studies that led to the discovery of bezopyran 5b. X-ray crystal structures of 5b and a non-selective analog 5c in ER alpha help explain the observed selectivity of the benzopyran platform. (c) 2007 Elsevier Ltd. All rights reserved.