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Molecule
(-)-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
Identifiers
CAS Registry Number
70831-56-0
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 Key
YDDGKXBLOXEEMN-IABMMNSOSA-N
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
Names and Synonyms
- (-)-Chicoric Acid Common Name
- Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2R,3R)- Synonym
- Butanedioic acid, 2,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, [R-[R*,R*-(E,E)]]- Synonym
- Butanedioic acid, 2,3-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2R,3R)- Synonym
- (2R,3R)-2,3-Bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]butanedioic acid Synonym
- Chicoric acid, (-)- Synonym
- (-)-Chicoric acid Synonym
- l-Chicoric acid Synonym
- (-)-L-Chicoric acid Synonym
- NSC 99173 Synonym
- L-Chicoric acid Synonym
- trans-Caffeoyltartaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.37 g/mol | CAS Common Chemistry |
| 474.3740000000002 g/mol | RDKit | |
| 474.374 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 |
| 208.12 Ų | RDKit | |
| LogP | 1.2283999999999997 | RDKit |
| 1.2284 | RDKit | |
| Molar Refractivity | 112.64280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 474.07982601599986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 474.37 g/mol. Edit any field — others recompute live.
