(3aR)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one | 203117-77-5

• 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: (3aR)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
• CAS: 203117-77-5
• 化学式: C₁₇H₁₆O₂S
• 分子量: 284.379
• InChiKey: PKKZUSPMOUTQHR-QGZVFWFLSA-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：

  (3aR)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one 在 palladium on activated charcoal sodium tetrahydroborate 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 为溶剂， 生成 (3R,3aR,10bR)-8-methoxy-3a-methyl-1,2,3,4,5,10b-hexahydroindeno[4,5-b][1]benzothiol-3-ol
  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：

  (R)-4a-Methyl-tetrahydro-1-oxa-cyclopropa[d]indene-2,5-dione 在 sodium hydroxide 、 三氯化铝 作用下， 以 二氯甲烷 为溶剂， 生成 (3aR)-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