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Molecule
Neochlorogenic Acid
CAS: 906-33-2 · C16H18O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 906-33-2
- Molecular Formula
- C16H18O9
- Molecular Mass
- 354.31 g/mol
Identifiers
CAS Registry Number
906-33-2
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChI Key
CWVRJTMFETXNAD-NXLLHMKUSA-N
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
Names and Synonyms
- Neochlorogenic Acid Synonym
- Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1R-[1α,3α(E),4α,5β]]- Synonym
- Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)- Synonym
- Neochlorogenic acid Synonym
- Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)- Synonym
- (1R,3R,4S,5R)-3-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid Synonym
- 5-O-Caffeoylquinic acid Synonym
- 5-(E)-Caffeoylquinic acid Synonym
- 5-Caffeoylquinic acid Synonym
- (E)-Neochlorogenic acid Synonym
- trans-5-O-Caffeoylquinic acid Synonym
- 5-O-Caffeolyquinic acid Synonym
- 3-O-(E)-Caffeoylquinic acid Synonym
- 3-trans-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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neochlorogenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CWVRJTMFETXNAD-NXLLHMKUSA-N | CAS Common Chemistry |
| Melting Point | 204-206 °C (decomp) | CAS Common Chemistry |
| Name | Neochlorogenic 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 | -0.6459000000000001 | 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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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.
External Resources
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MW = 354.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H18O9.
