[6]-Gingerdiol 3-monoacetate
PubChem CID: 129737753
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| Compound Synonyms | [6]-Gingerdiol 3-monoacetate, DTXSID701309171, (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane, 143519-17-9 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane can be found in ginger, which makes (3r)-acetoxy-(5s)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEGIGAPIFHYJOL-DLBZAZTESA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.211 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.226 |
| Synonyms | 3(R)-ACETOXY-5(S)-DYDROXY-1-(4-HYDROXY-3-METHOXY-PHENYL)-DECANE |
| Compound Name | [6]-Gingerdiol 3-monoacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9647528000000007 |
| Inchi | InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1 |
| Smiles | CCCCC[C@@H](C[C@@H](CCC1=CC(=C(C=C1)O)OC)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all