Methyl 2-[2,5-bis(methoxymethoxy)phenyl]cycloheptene-1-carboxylate | 533884-42-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: Methyl 2-[2,5-bis(methoxymethoxy)phenyl]cycloheptene-1-carboxylate
• CAS: 533884-42-3
• 化学式: C₁₉H₂₆O₆
• 分子量: 350.412
• InChiKey: KFDZBHPCXJXHPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  25
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  63.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Methyl 2-[2,5-bis(methoxymethoxy)phenyl]cycloheptene-1-carboxylate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 methyl (1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptane-1-carboxylate
  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-氧代-1-环庚烷甲酸甲酯 在 叔丁基锂 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 Methyl 2-[2,5-bis(methoxymethoxy)phenyl]cycloheptene-1-carboxylate
  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

• US7217734B2
  申请人：——

  公开号：US7217734B2

  公开（公告）日：2007-05-15
• 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.