3,5-Dimethoxyphenol
PubChem CID: 10383
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| Compound Synonyms | 3,5-Dimethoxyphenol, 500-99-2, Phenol, 3,5-dimethoxy-, Taxicatigenin, Phloroglucinol dimethyl ether, 1-Hydroxy-3,5-dimethoxybenzene, MFCD00008388, 23UXW8136A, EINECS 207-917-7, NSC 70955, NSC-70955, DTXSID7075426, CHEBI:88715, 3,5-dimethoxy phenol, UNII-23UXW8136A, Phenol,5-dimethoxy-, 3,5-dimethoxy-phenol, phloroglucindimethylether, 3 pound not5-Dimethoxyphenol, 3,5-Dimethoxyphenol, 99%, SCHEMBL233829, CHEMBL462989, 1,3-dimethoxy-5-hydroxybenzene, DTXCID3040772, Phenol, 3,5-dimethoxy-(8CI), HMS1715K12, NSC70955, STR06179, BBL101113, s6071, STL554909, XH0635, AKOS000121581, CS-W001117, FD37978, HY-W001117, Phenol, 3,5-dimethoxy-(8CI)(9CI), 1-3-5-TRIMETHOXYBENZENE_met001, AC-11324, SY035504, DB-022082, NS00032004, P0320, EN300-16614, F17066, Q27160623, Z56347218, F0001-1304, InChI=1/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H, 207-917-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccOC))ccc6)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Description | 3,5-dimethoxyphenol, also known as phloroglucinol dimethyl ether or taxicatigenin, 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. 3,5-dimethoxyphenol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dimethoxyphenol can be found in a number of food items such as half-highbush blueberry, pot marjoram, chestnut, and chervil, which makes 3,5-dimethoxyphenol a potential biomarker for the consumption of these food products. 3,5-dimethoxyphenol can be found primarily in urine. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dimethoxyphenol |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XQDNFAMOIPNVES-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 35-Dimethoxyphenol, 1,3-Dimethoxy-5-hydroxybenzene, Phloroglucinol dimethyl ether, Phloroglucindimethylether, 1-Hydroxy-3,5-dimethoxybenzene, 3,5-Dimethoxyphenol, Taxicatigenin, 3,5-dimethoxyphenol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 3,5-Dimethoxyphenol |
| Kingdom | Organic compounds |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 |
| Smiles | COC1=CC(=CC(=C1)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700371