(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one | 203117-76-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
• CAS: 203117-76-4
• 化学式: C₁₇H₁₆O₂S
• 分子量: 284.379
• InChiKey: PKKZUSPMOUTQHR-KRWDZBQOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  54.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以99%的产率得到3β-hydroxy-8-methoxy-3aβ-methyl-3,3a,4,5-tetrahydro-2H-benz[b]indeno[5,4-d]thiophene
  参考文献：
  名称：

  B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens

  摘要：

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.060
• 作为产物：
  描述：

  (7S)-7-methyl-2-oxatricyclo[5.3.0.01,3]decane-4,8-dione 在 sodium hydroxide 、 三氯化铝 作用下， 以 二氯甲烷 为溶剂， 生成 (3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
  参考文献：
  名称：

  B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens

  摘要：

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.09.060

文献信息

• B-Ring unsaturated estrogens: biological evaluation of 17α-Dihydroequilein and novel B-Nor-6-thiaequilenins as tissue selective estrogens
  作者：Charles W Lugar、David Magee、Mary D Adrian、Pamela Shetler、Henry U Bryant、Jeffrey A Dodge

  DOI：10.1016/j.bmcl.2003.09.060

  日期：2003.12

  The pharmacology and SAR of representative equine estogens is described. 17alpha-Dihydroequilenin was found to prevent bone loss after 5 weeks of oral administration to ovariectornized rats. The stereochemical significance of the D-ring and the C/D ring juncture was investigated with a series of benzothiophene-based equilenin analogues. (C) 2003 Published by Elsevier Ltd.