绿原酸甲酯 | 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)-
CAS No.:
29708-87-0
分子式:
C17 H20 O9
分子量:
368.335306167603
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:绿原酸甲酯结构式
名称和标识符
InChIKey
MZNIJRAPCCELQX-AWOKGZDASA-N
Inchi
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/b5-3+/t12-,13-,15-,17+/m1/s1
SMILES
COC([C@@]1(C[C@@H](O)[C@@H](O)[C@H](OC(/C=C/C2=CC=C(O)C(O)=C2)=O)C1)O)=O
别名信息
- 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
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
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绿原酸甲酯
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