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(-)-Chicoric Acid
CAS: 70831-56-0 | C22H18O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70831-56-0
Molecular Formula:
C22H18O12
Molecular Mass:
474.37 g/mol
Names and Synonyms:
(-)-Chicoric Acid
Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3R)-
Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R-[R*,R*-(E,E)]]-
Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)-
(2R,3R)-2,3-Bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]butanedioic acid
Chicoric acid, (-)-
(-)-Chicoric acid
l-Chicoric acid
(-)-L-Chicoric acid
NSC 99173
L-Chicoric acid
trans-Caffeoyltartaric acid
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChI:
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Key Properties
Boiling Point
46-47 °C
CAS Common Chemistry
Melting Point
206 °C
CAS Common Chemistry
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 | 474.37 g/mol | CAS Common Chemistry |
| 474.3740000000002 g/mol | RDKit | |
| 474.07982601599986 g/mol | RDKit | |
| Boiling Point | 46-47 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C(=O)O)C(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(=O)O)C=CC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDDGKXBLOXEEMN-IABMMNSOSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | (-)-Chicoric acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 208.11999999999998 Ų | RDKit |
| LogP | 1.2283999999999997 | RDKit |
| Molar Refractivity | 112.64280000000002 | RDKit |
