14164-59-1 (IVANGUSTIN,(3Ar,8R,9R,9aR)-8-hydroxy-5,9-dimethyl-3-methylidene-3a,4,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one)

CAS号:
14164-59-1
中文名称:
IVANGUSTIN
英文名称:
(3Ar,8R,9R,9aR)-8-hydroxy-5,9-dimethyl-3-methylidene-3a,4,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
分子式:
C15H20O3
分子量:
248.317504882813

IVANGUSTIN(14164-59-1)名称与标识符

名称

中文别名:
狭叶依瓦菊素;
英文别名:
Naphtho[2,3-b]furan-2(3H)-one,3a,4,6,7,8,8a,9,9a-octahydro-8-hydroxy-5,8a-dimethyl-3-methylene-,(3aR,8R,8aR,9aR)-;Ivangustin;Eudesma-4,11(13)-dien-12-oicacid, 1b,8b-dihydroxy-, g-lactone (8CI);Naphtho[2,3-b]furan-2(3H)-one,3a,4,6,7,8,8a,9,9a-octahydro-8-hydroxy-5,8a-dimethyl-3-methylene-, [3aR-(3aa,8b,8ab,9aa)]-;(3aR,8R,8aR,9aR)-3a,4,6,7,8,8a,9,9a-Octahydro-8-hydroxy-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one;(3Ar,8R,9R,9aR)-8-hydroxy-5,9-dimethyl-3-methylidene-3a,4,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofur;Naphtho[2,3-b]furan-2(3H)-one, 3a,4,6,7,8,8a,9,9a-octahydro-8-hydroxy-5,8a-dimethyl-3-methylene-, (3aR,8R,8aR,9aR)-;

标识符

InChIKey:
BGEGQRAHHFWWJT-UHFFFAOYSA-N
Inchi:
1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3
SMILES:
CC1CCC(O)C2(C=1CC1C(=C)C(=O)OC1C2)C

IVANGUSTIN(14164-59-1)物化性质

实验特性

  • 沸点 : 429.9±45.0 °C(Predicted)
  • 溶解度 : 微溶 (4.7 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 酸度系数(pKa) : 14.73±0.60(Predicted)
  • 密度 : 1.17±0.1 g/cm3(Predicted)

计算特性

  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 0
  • 重原子数量 : 18
  • 复杂度 : 449
  • 拓扑分子极性表面积 : 46.5