1-(3,4-Dimethoxyphenyl)decane-3,5-diol
PubChem CID: 5319663
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| Compound Synonyms | 6-Methylgingediol, 1-(3,4-dimethoxyphenyl)decane-3,5-diol, CHEBI:229033 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | 6-methylgingediol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 6-methylgingediol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-methylgingediol can be found in ginger, which makes 6-methylgingediol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)decane-3,5-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 3.5 |
| Superclass | Benzenoids |
| Subclass | Methoxybenzenes |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDNGHNOEMOMCKM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.198 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.148 |
| Synonyms | 6-GINGEDIOL-METHYL-ETHER |
| Compound Name | 1-(3,4-Dimethoxyphenyl)decane-3,5-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.4581089818181816 |
| Inchi | InChI=1S/C18H30O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3 |
| Smiles | CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dimethoxybenzenes |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all