477-94-1 (7,8,9-三羟基-1,2-二氢环戊[c]异色-3,5-二酮,7,8,9-Trihydroxy-1,2-dihydro-cyclopent[c]isochromen-3,5-dion)

CAS号:
477-94-1
中文名称:
7,8,9-三羟基-1,2-二氢环戊[c]异色-3,5-二酮
英文名称:
7,8,9-Trihydroxy-1,2-dihydro-cyclopent[c]isochromen-3,5-dion
分子式:
C12H8O6
分子量:
248.188323974609

7,8,9-三羟基-1,2-二氢环戊[c]异色-3,5-二酮(477-94-1)名称与标识符

名称

英文别名:
7,8,9-Trihydroxy-1,2-dihydro-cyclopent[c]isochromen-3,5-dion;7,8,9-trihydroxy-1,2-dihydro-cyclopent[c]isochromene-3,5-dione;brevifolin;1,2-Dihydro-7,8,9-trihydroxycyclopenta[c][2]benzopyran-3,5-dione;2'-Hydroxy-4',6'-dimethoxyacetophenone;Spectrum2_000463;1-(2-Hydroxy-4,6-dimethylphenyl)-ethanone;477-94-1;Xanthoxyline;AI3-26010;6-Methoxypaeonol;EN300-6477862;SCHEMBL44708;NS00039355;Spectrum3_000181;Brevifolin (Zanthoxylum);4',6'-dimethoxy-2'-hydroxyacetophenone;2'-hyroxy-4',6'-dimethoxyacetophenone;Spectrum5_000237;1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone #;2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%;PHLOROACETOPHENONE DIMETHYL ETHER;BRD-K12260308-001-02-6;AC-35124;KBio3_001201;1-(2-hydroxy-4,6-dimethoxyphenyl)-ethanone;KBio2_003625;SR-05000002434-1;CCG-38702;Q18210424;KBioSS_001057;NSC 17392;Spectrum4_001499;Z1255434817;CHEBI:10070;SDCCGMLS-0066937.P001;SPECTRUM200441;(2-hydroxy-4,6-dimethoxy-phenyl)-ethanone;Brevifolin (VAN);AS-40799;BSPBio_001701;1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one;Z8RSY5TZPA;SMR001306755;2,4-Di-O-methylphloroacetophenone;1-Acetyl-2-hydroxy-4,6-dimethoxybenzene;2-Hydroxyl-4,6-dimethoxy-acetophenone;SY048579;DTXSID10237981;HY-N1063;FH54275;KBio1_001753;KBio2_006193;2-Hydroxy-4, 6-dimethoxyacetophenone;Ethanone,1-(2-hydroxy-4,6-dimethoxyphenyl)-;CHEMBL450288;XANTHOXYLINE [WHO-DD];AKOS015856339;Xanthoxylin;2 inverted exclamation mark -Hydroxy-4 inverted exclamation mark ,6 inverted exclamation mark -dimethoxyacetophenone;s4781;NCGC00095824-02;1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone;Phloracetophenone dimethyl ether;4,6-Dimethoxy-2-hydroxyacetophenone;SR-05000002434;MFCD00017243;MLS002207182;CS-0016347;DivK1c_006809;NSC-17392;Acetophenone, 2'-hydroxy-4',6'-dimethoxy-;NSC17392;BRD-K12260308-001-04-2;2-Hydroxy-4,6-dimethoxyacetophenone;KBio2_001057;XANTHOXYLIN [MI];SPBio_000566;EINECS 201-978-3;Acetophenone der.;Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI);AQ-358/42007313;Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-;DTXCID60160472;1-(2-hydroxy-4,6-dimethoxy-phenyl)ethanone;SpecPlus_000713;UNII-Z8RSY5TZPA;Acetophenone,6'-dimethoxy-;Spectrum_000577;2'-Hydroxy-4',6'-dimethoxy-Acetophenone;90-24-4;4, 6-Dimethoxy-2-hydroxyacetophenone;KBioGR_002137;Phloroacetophenone 2,4-dimethyl ether;2-Acetyl-3,5-dimethoxyphenol;NCGC00095824-01;2',4'-DIMETHOXY-6'-HYDROXYACETOPHENONE;D2683;

标识符

InChIKey:
FXVRSKPFWVYCPN-UHFFFAOYSA-N
Inchi:
1S/C12H8O6/c13-6-2-1-4-8-5(12(17)18-11(4)6)3-7(14)9(15)10(8)16/h3,14-16H,1-2H2
SMILES:
OC1C(O)=C(O)C2C3=C(OC(C=2C=1)=O)C(=O)CC3

7,8,9-三羟基-1,2-二氢环戊[c]异色-3,5-二酮(477-94-1)物化性质

计算特性

  • 精确分子量 : 196.07355886Da
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 196.07355886Da
  • 重原子数量 : 14
  • 复杂度 : 204
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 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) : 1.7
  • 拓扑分子极性表面积 : 55.8Ų