柯子酸 | 23725-05-5

柯子酸
中文名称:柯子酸
英文名称:Chebulic acid
CAS No.:23725-05-5
分子式:C14H12O11 分子量:356.2385
名称和标识符
  • InChIKey:COZMWVAACFYLBI-XJEVXTIOSA-N
  • Inchi:1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1
  • SMILES:O1C(C2=C([H])C(=C(C(=C2[C@@]([H])([C@@]1([H])C(=O)O[H])[C@@]([H])(C(=O)O[H])C([H])([H])C(=O)O[H])O[H])O[H])O[H])=O
中文别名
  • 诃子次酸,诃子裂酸
  • 诃子次酸
  • 柯子酸
英文别名
  • Butanedioic acid,[(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-,(2S)-
  • Chebulic acid
  • (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
  • Butanedioic acid,[(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-,...
  • CHEBULIC ACID(SH)
  • (-)-Chebulic acid
  • 4-Isochromansuccinicacid, 3-carboxy-5,6,7-trihydroxy-1-oxo- (8CI)
  • Butanedioic acid,(3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-, [3S-[3a,4b(R*)]]-
  • Chebulic acid (6CI,7CI)
  • (2S)-[(3S,4S)-3-Carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]butanedioic acid
  • Split acid
  • 2-[(3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid
  • (2S)-2-[(3S)-3,4-Dihydro-3alpha-carboxy-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4beta-yl]butanedioic acid
  • YAA72505
  • Q5089008
  • (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-isochroman-4-yl]butanedioic acid
  • (S)-2-((3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxoisochroman-4-yl)succinic acid
  • 2-[(3S,4S)-3-Carboxy-5,6,7-trihydroxy-1-oxo-3,4-dih
计算特性
  • 精确分子量:356.03796119 g/mol
  • 氢键供体数量:6
  • 氢键受体数量:11
  • 可旋转化学键数量:5
  • 同位素质量:356.03796119 g/mol
  • 重原子数量:25
  • 复杂度:587
  • 同位素原子数量:0
  • 确定原子立构中心数量:3
  • 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:199
  • 分子量:356.24
实验特性
  • 颜色与性状:Powder
  • 密度:1.882