29708-87-0 (绿原酸甲酯,Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,methyl ester, (1S,3R,4R,5R)-)

CAS号:
29708-87-0
中文名称:
绿原酸甲酯
英文名称:
Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,methyl ester, (1S,3R,4R,5R)-
分子式:
C17H20O9
分子量:
368.335306167603

绿原酸甲酯(29708-87-0)名称与标识符

名称

中文别名:
绿原酸甲酯;
英文别名:
Cyclohexanecarboxylic acid,3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-,methyl ester, (1S,3R,4R,5R)-;Methyl chlorogenate;Chlorogenic acid methyl ester;29708-87-0;Methyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate;Methyl (3R4R5R)-3-{[(2E)-3-(34-dihydroxyphenyl)-2-propenoyl]oxy}-145-trihydroxycyclohexanecarboxylate;Methyl 5-O-caffeoylquinate;Chlorogenic acid methyl ester Methyl (1S3R4R5R)-3-{[(2E)-3-(34-dihydroxyphenyl)-2-propenoyl]oxy}-145-trihydroxycyclohexanecarboxylate;Methyl (3R4R5R)-3-{[(2Z)-3-(34-dihydroxyphenyl)-2-propenoyl]oxy}-145-trihydroxycyclohexanecarboxylate;3-O-Caffeoylquinic acid methyl ester;3-Caffeoylquinic acid methyl ester;5-Caffeoylquinic acid methyl ester;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-;E6GC3KV7JK;CHEBI:145094;Methyl (1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylate;Q27276938;Chlorogenic acid, methyl ester;123483-19-2;methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate;NSC741645;AKOS040763658;InChI=1/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1;E80658;Methyl (1S,3R,4R,5R)-3-((3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylate;HY-N4168B;CS-0032297;G14242;FS-7815;DA-55393;Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;UNII-E6GC3KV7JK;AKOS037514511;DA-49620;(1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester;Methyl Chlorogenic Acid;DTXSID501289036;CYCLOHEXANECARBOXYLIC ACID, 3-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4,5-TRIHYDROXY-, METHYL ESTER, (1S-(1.ALPHA.,3.BETA.,4.ALPHA.,5.ALPHA.))-;Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;NSC-741645;CS-0618388;CHEMBL416955;Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-;Chlorogenic methyl ester;HY-N4168;MZNIJRAPCCELQX-AWOKGZDASA-;BDBM50343049;methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate;

标识符

InChIKey:
MZNIJRAPCCELQX-SMKXDYDZSA-N
Inchi:
1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15-,17+/m1/s1
SMILES:
O(C(C=CC1C=CC(=C(C=1)O)O)=O)[C@H]1[C@@H]([C@@H](C[C@@](C(=O)OC)(C1)O)O)O

绿原酸甲酯(29708-87-0)物化性质

实验特性

  • 沸点 : 577.0±50.0 °C at 760 mmHg
  • 蒸气压 : 0.0±1.7 mmHg at 25°C
  • 闪点 : 208.1±23.6 °C
  • 颜色与性状 : Powder
  • 密度 : 1.5±0.1 g/cm3

计算特性

  • 精确分子量 : 368.111
  • 氢键供体数量 : 5
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 6
  • 同位素质量 : 368.111
  • 重原子数量 : 26
  • 复杂度 : 548
  • 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 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -0.1
  • 拓扑分子极性表面积 : 154Ų

绿原酸甲酯(29708-87-0)相关文献

绿原酸甲酯(29708-87-0)参考资料

Reaxys RN:
PubChem CID: