10-[1-(prop-2-enyl)]-1,8,10-trihydroxy-9(10H)-anthracenone

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 10-[1-(prop-2-enyl)]-1,8,10-trihydroxy-9(10H)-anthracenone
• 英文别名: 1,8,10-trihydroxy-10-(prop-2-enyl)anthracen-9(10H)-one；10-[1-(prop-2-enyl)]-1,8,10-trihydoxy-9(10H)-anthracenone；1,8,10-trihydroxy-10-prop-2-enylanthracen-9-one
• 化学式: C₁₇H₁₄O₄
• 分子量: 282.296
• InChiKey: HJNIOICALXFOQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,8-二羟基蒽醌 、 3-溴丙烯 在 indium 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 以90%的产率得到10-[1-(prop-2-enyl)]-1,8,10-trihydroxy-9(10H)-anthracenone
  参考文献：
  名称：

  Hydrogen-bonded dimers of 1,8,10-trihydroxy-10-(prop-2-enyl)anthracen-9(10H)-one:S(6),R^{\bf 1}_{\bf 2}(10) andR^{\bf 2}_{\bf 2}(14) motifs

  摘要：

  The central ring of the anthrone system in the title compound, C17H14O4, has a shallow envelope conformation, and each of the two outer rings is inclined at an angle of 17.41 (3) degrees. In the solid state, the molecules exist as centrosymmetrically related O-H...O hydrogen-bonded dimers. Two intramolecular O-H...O hydrogen bonds, involving the central carbonyl O atom and having a graph-set motif of S( 6), are observed. These intramolecular interactions lead co-operatively to an O-H...O...H-O pattern that has a binary graph-set motif of R-2(1)(10).

  DOI：

  10.1107/s0108270103009223

文献信息

• Kumar; Kumar; Chimni, Journal of Chemical Research - Part S, 2000, # 7, p. 314 - 315
  作者：Kumar、Kumar、Chimni

  DOI：——

  日期：——
• Hydrogen-bonded dimers of 1,8,10-trihydroxy-10-(prop-2-enyl)anthracen-9(10<i>H</i>)-one:<i>S</i>(6),<i>R</i>^{\bf 1}_{\bf 2}(10) and<i>R</i>^{\bf 2}_{\bf 2}(14) motifs
  作者：S. Thamotharan、V. Parthasarathi、Subodh Kumar、Vijay Kumar、Anthony Linden

  DOI：10.1107/s0108270103009223

  日期：2003.6.15

  The central ring of the anthrone system in the title compound, C17H14O4, has a shallow envelope conformation, and each of the two outer rings is inclined at an angle of 17.41 (3) degrees. In the solid state, the molecules exist as centrosymmetrically related O-H...O hydrogen-bonded dimers. Two intramolecular O-H...O hydrogen bonds, involving the central carbonyl O atom and having a graph-set motif of S( 6), are observed. These intramolecular interactions lead co-operatively to an O-H...O...H-O pattern that has a binary graph-set motif of R-2(1)(10).