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Molecule
4-Caffeoylquinic Acid
CAS: 905-99-7 · C16H18O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 905-99-7
- Molecular Formula
- C16H18O9
- Molecular Mass
- 354.31 g/mol
Identifiers
CAS Registry Number
905-99-7
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]1O
InChI Key
GYFFKZTYYAFCTR-NCZKRNLISA-N
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1
Names and Synonyms
- 4-Caffeoylquinic Acid Synonym
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)- Synonym
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, [1R-(1α,3α,4α,5β)]- Synonym
- Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester Synonym
- Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1α,3R,4α,5R)- Synonym
- (1α,3R,4α,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid Synonym
- 4-Caffeoylquinic acid Synonym
- 4-O-Caffeoylquinic acid Synonym
- Quinic acid 4-O-caffeate Synonym
- Cryptochlorogenic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.31 g/mol | CAS Common Chemistry |
| 354.3110000000001 g/mol | RDKit | |
| 354.311 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYFFKZTYYAFCTR-NCZKRNLISA-N | CAS Common Chemistry |
| Name | 4-Caffeoylquinic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 164.75 Ų | RDKit |
| LogP | -0.6459000000000006 | RDKit |
| -0.6459 | RDKit | |
| Molar Refractivity | 82.51880000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 354.09508215599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 354.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O9.
