[4]-Gingerdiol 3,5-diacetate
PubChem CID: 5318274
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| Compound Synonyms | [4]-Gingerdiol 3,5-diacetate, Diacetoxy-4-gingerdiol, 863780-88-5, [6-acetyloxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-yl] acetate, 3,5-Octanediol, 1-(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate, 5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate, [4]-Gingerdiacetate, AUBPDZJRJKZQEX-UHFFFAOYSA-N, CHEBI:172578, DTXSID701181941, AKOS040734216, FS-7704, 53254-50-5, 1-(4-Hydroxy-3-methoxyphenyl)octane-3,5-diyl diacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCOC=O)C)))CCOC=O)C)))CCcccccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Phenols |
| Description | [4]-gingerdiol 3,5-diacetate is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. [4]-gingerdiol 3,5-diacetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [4]-gingerdiol 3,5-diacetate can be found in herbs and spices, which makes [4]-gingerdiol 3,5-diacetate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-acetyloxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H28O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUBPDZJRJKZQEX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.885 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.823 |
| Synonyms | [4]-Gingerdiol 3,5-diacetic acid, 5-(Acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetic acid, 1-(4-hydroxy-3-methoxyphenyl)-3,5-diacetoxyoctane |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cO, cOC |
| Compound Name | [4]-Gingerdiol 3,5-diacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5148474000000007 |
| Inchi | InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3 |
| Smiles | CCCC(CC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all