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3,4-Dicaffeoylquinic Acid
CAS: 14534-61-3 | C25H24O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14534-61-3
Molecular Formula:
C25H24O12
Molecular Mass:
516.46 g/mol
Names and Synonyms:
3,4-Dicaffeoylquinic Acid
Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, (1S,3R,4R,5R)-
Cinnamic acid, 3,4-dihydroxy-, 5-carboxy-3,5-dihydroxy-1,2-cyclohexylene ester, stereoisomer
Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-, [1S-(1α,3β,4α,5α)]-
(1S,3R,4R,5R)-3,4-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxycyclohexanecarboxylic acid
3,4-Dicaffeoylquinic acid
Isochlorogenic acid b
Quinic acid 3,4-di-O-caffeate
Identifiers:
SMILES:
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.46 g/mol | CAS Common Chemistry |
| 516.4550000000003 g/mol | RDKit | |
| 516.1267762079999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFCLZKMFXSILNL-BBLPPJRLSA-N | CAS Common Chemistry |
| Name | 3,4-Dicaffeoylquinic acid | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 211.27999999999997 Ų | RDKit |
| LogP | 1.0295999999999996 | RDKit |
| Molar Refractivity | 125.19760000000002 | RDKit |
