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Molecule
Gingerol
CAS: 23513-14-6 · C17H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23513-14-6
- Molecular Formula
- C17H26O4
- Molecular Mass
- 294.39 g/mol
Identifiers
CAS Registry Number
23513-14-6
SMILES
CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChI Key
NLDDIKRKFXEWBK-AWEZNQCLSA-N
InChI
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
Names and Synonyms
- Gingerol Common Name
- 3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)- Synonym
- 3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-(+)- Synonym
- 3-Decanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)- Synonym
- (5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone Synonym
- (+)-[6]-Gingerol Synonym
- [6]-Gingerol Synonym
- (+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone Synonym
- (S)-(+)-[6]Gingerol Synonym
- (S)-[6]Gingerol Synonym
- (5S)-[6]-Gingerol Synonym
- (5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one Synonym
- 3-Decanone 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.39 g/mol | CAS Common Chemistry |
| 294.391 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gingerol | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NLDDIKRKFXEWBK-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 31 °C | CAS Common Chemistry |
| Name | [6]-Gingerol | CAS Common Chemistry |
| Gingerol | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.2338000000000022 | RDKit |
| 3.2338 | RDKit | |
| Molar Refractivity | 82.75260000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 294.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 294.39 g/mol. Edit any field — others recompute live.
