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Molecule
1-Caffeoylquinic Acid
CAS: 1241-87-8 · C16H18O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1241-87-8
- Molecular Formula
- C16H18O9
- Molecular Mass
- 354.31 g/mol
Identifiers
CAS Registry Number
1241-87-8
SMILES
O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](O)C1
InChI Key
GWTUHAXUUFROTF-NCZKRNLISA-N
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1
Names and Synonyms
- 1-Caffeoylquinic Acid Systematic Name
- Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)- Synonym
- Cinnamic acid, 3,4-dihydroxy-, (-)-1-carboxy-3,4,5-trihydroxycyclohexyl ester Synonym
- Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)- Synonym
- Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (-)-, 1-(3,4-dihydroxycinnamate) Synonym
- (1α,3R,4α,5R)-1-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxycyclohexanecarboxylic acid Synonym
- 1-Caffeoylquinic acid Synonym
- 1-O-Caffeoylquinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.31 g/mol | CAS Common Chemistry |
| 354.31100000000004 g/mol | RDKit | |
| 354.311 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(OC(=O)C=CC2=CC=C(O)C(O)=C2)CC(O)C(O)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWTUHAXUUFROTF-NCZKRNLISA-N | CAS Common Chemistry |
| Name | 1-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
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 354.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O9.
