23458-04-0 (反式胡萝卜素,(+-)-trans-Khellacton)

反式胡萝卜素(23458-04-0)名称与标识符

名称

中文别名:
反式-(-)-凯林内酯;反式胡萝卜素;
英文别名:
(+-)-trans-Khellacton;(+-)-trans-khellactone;(+/-)-3',4'-trans-dihydroxy-7,8-pyranocoumarin;(+/-)-trans-khellactone;(-)-(3'R,4'S)-khellactone;(-)-trans-Khellacton;(-)-trans-khellactone;trans-kellactone;trans-Khellacton;trans-khellactone;(9R,10S)-9,10-Dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one;[ "" ];AKOS040762443;UNII-CIJ6HK1AGB;Khellactone, trans-(+/-)-;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9alpha,10beta-dihydroxy-8,8-dimethyl-;CIJ6HK1AGB;trans-(-)-Khellactone;XK163681;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R,10S)-;MLS002472926;(9R)-8,8-Dimethyl-9alpha,10beta-dihydroxy-9,10-dihydro-2H,8H-benzo[1,2-b;(9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one;15575-68-5;CHEMBL72096;UNII-17SSV9BI4T;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R-trans)-;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R,10S)-rel-;Rel-(9R,10S)-9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one;23458-04-0;Khellactone, trans-(-)-;trans-(+/-)-Khellactone;SMR001397037;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, trans-;(9R,10S)-9,10-Dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one;HMS2198O10;2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, trans-(-)-;17SSV9BI4T;2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-2-ONE, 9,10-DIHYDRO-9.ALPHA.,10.BETA.-DIHYDROXY-8,8-DIMETHYL-;

标识符

InChIKey:
HKXQUNNSKMWIKJ-WCQYABFASA-N
Inchi:
1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m0/s1
SMILES:
O1C2C=CC3C=CC(=O)OC=3C=2[C@@H]([C@H](C1(C)C)O)O

反式胡萝卜素(23458-04-0)物化性质

实验特性

  • 沸点 : 424.8±45.0 °C at 760 mmHg
  • 熔点 : 184.5-186.0 ºC
  • 蒸气压 : 0.0±1.1 mmHg at 25°C
  • 闪点 : 162.4±22.2 °C
  • 溶解度 : 微溶 (2.9 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.399±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 262.084
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 0
  • 同位素质量 : 262.084
  • 重原子数量 : 19
  • 复杂度 : 416
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.8
  • 拓扑分子极性表面积 : 76A^2

反式胡萝卜素(23458-04-0)参考资料

Reaxys RN:
PubChem CID: