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[8]-Gingerol
CAS: 23513-08-8 | C19H30O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23513-08-8
Molecular Formula:
C19H30O4
Molecular Mass:
322.45 g/mol
Names and Synonyms:
[8]-Gingerol
3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (5S)-
3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-(+)-
3-Dodecanone, 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (S)-
(5S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-dodecanone
[8]-Gingerol
(S)-(+)-[8]-Gingerol
(5S)-[8]-Gingerol
(S)-[8]-Gingerol
Identifiers:
SMILES:
CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.45 g/mol | CAS Common Chemistry |
| 322.44500000000005 g/mol | RDKit | |
| 322.21440944 g/mol | RDKit | |
| Canonical SMILES | O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BCIWKKMTBRYQJU-INIZCTEOSA-N | CAS Common Chemistry |
| Name | [8]-Gingerol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.014000000000003 | RDKit |
| Molar Refractivity | 91.98660000000005 | RDKit |
