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Molecule
3,5-Dicaffeoylquinic Acid
CAS: 2450-53-5 · C25H24O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2450-53-5
- Molecular Formula
- C25H24O12
- Molecular Mass
- 516.46 g/mol
Identifiers
CAS Registry Number
2450-53-5
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O
InChI Key
KRZBCHWVBQOTNZ-BBLPPJRLSA-N
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1
Names and Synonyms
- 3,5-Dicaffeoylquinic Acid Synonym
- Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)- Synonym
- Cinnamic acid, 3,4-dihydroxy-, 5-carboxy-2,5-dihydroxy-1,3-cyclohexylene ester Synonym
- Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, [1R-(1α,3α,4α,5β)]- Synonym
- Cyclohexanecarboxylic acid, 3,5-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4-dihydroxy-, (1α,3R,4α,5R)- Synonym
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, 3,5-bis(3,4-dihydroxycinnamate) Synonym
- (1α,3R,4α,5R)-3,5-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxycyclohexanecarboxylic acid Synonym
- 3,5-Dicaffeoylquinic acid Synonym
- 3,5-Dicaffeylquinic acid Synonym
- Isochlorogenic acid a Synonym
- Quinic acid 3,5-di-O-caffeate Synonym
- CJ 4-16-4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.46 g/mol | CAS Common Chemistry |
| 516.4550000000003 g/mol | RDKit | |
| 516.455 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)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(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KRZBCHWVBQOTNZ-BBLPPJRLSA-N | CAS Common Chemistry |
| Name | 3,5-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 |
| 211.28 Ų | RDKit | |
| LogP | 1.0295999999999996 | RDKit |
| 1.0296 | RDKit | |
| Molar Refractivity | 125.19760000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 516.1267762079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 516.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H24O12.
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1,4-Dicaffeoylquinic Acid
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Cyclohexanecarboxylic acid, 3,4-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, (1R,3R,4S,5R)-
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