98644-24-7 (莪术奥酮二醇(Zedoarondiol),Zedoarondiol)

莪术奥酮二醇(Zedoarondiol)(98644-24-7)名称与标识符

名称

中文别名:
莪术奥酮二醇;莪术奥酮二醇(Zedoarondiol);
英文别名:
6(1H)-Azulenone,octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1R,3aR,4S,8aS)-;Zedoarondiol;(1R,3aR,4S,8aS)-Octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-6(1H)-azulenone;6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1R,3aR,4S,8aS)-;98644-24-7;(3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one;BDBM50429859;2758Q22LPQ;AKOS040760767;HY-122915;CHEMBL2332880;(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one;DTXSID501317851;CS-0090428;6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, [1R-(1alpha,3aalpha,4beta,8abeta)]-;4,10-Epizedoarondiol;CHEBI:183414;108887-68-9;1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one;NCGC00385577-02;3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one;(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one;ent-Isozedoaronediol;E87113;phaeocaulisin E;(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-hexahydroazulen-6-one;

标识符

InChIKey:
TXIKNNOOLCGADE-OSRDXIQISA-N
Inchi:
1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1
SMILES:
O[C@]1(C)CC[C@H]2[C@](C)(CC(/C(=C(\C)/C)/C[C@@H]21)=O)O

莪术奥酮二醇(Zedoarondiol)(98644-24-7)物化性质

实验特性

  • 沸点 : 396.8±42.0 °C at 760 mmHg
  • 蒸气压 : 0.0±2.1 mmHg at 25°C
  • 闪点 : 207.9±24.4 °C
  • 溶解度 : 微溶 (4.5 g/L) (25 ºC),
  • 颜色与性状 : Cryst.
  • 密度 : 1.108±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 252.173
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 0
  • 同位素质量 : 252.173
  • 重原子数量 : 18
  • 复杂度 : 408
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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) : 1.6
  • 拓扑分子极性表面积 : 57.5A^2

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莪术奥酮二醇(Zedoarondiol)(98644-24-7)参考资料

Reaxys RN:
PubChem CID: