5-Hydroxymaltol
PubChem CID: 70627
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| Compound Synonyms | 5-Hydroxymaltol, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one, 1073-96-7, 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-, 3,5-dihydroxy-2-methylpyran-4-one, 3,5-Dihydroxy-2-methyl-4-pyrone, hydroxymaltol, DBQ2Q3Z4FR, 4H-Pyran-4-one,3,5-dihydroxy-2-methyl-, PYRONE 1, UNII-DBQ2Q3Z4FR, 2-Methyl-3,5-dihydroxy-4H-pyran-4-one, Pentamethyl-Cyclopentaphosphane, DTXSID50148002, 3,5-Dihydroxy-6-methyl-4-pyrone, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol), SCHEMBL3130251, DTXCID0070493, CHEBI:179105, AKOS006326268, EN300-1601086, Q4639613, 823-955-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | Ccoccc=O)c6O)))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyrans |
| Description | Constituent of flavour of roast barley Hordeum vulgare. 5-Hydroxymaltol is found in barley and cereals and cereal products. |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-2-methylpyran-4-one |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O4 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Inchi Key | SSSNQLHKSUJJTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 2-methyl-3,5-dihydroxy-4H-pyran-4-one, 3,5-Dihydroxy-2-methyl-4-pyrone, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one, 3,5-Dihydroxy-2-methyl-4H-pyran-4-one (hydroxymaltol), 3,5-Dihydroxy-6-methyl-4-pyrone, 4H-Pyran-4-one, 3,5-dihydroxy-2-methyl-, 5-Hydroxymaltol, Cyclopentaphosphane, pentamethyl-, Hydroxymaltol, Pentamethyl-cyclopentaane, 2-Methyl-3,5-dihydroxy-4H-pyran-4-one, Pentamethyl-cyclopentaphosphane, 2-methyl-3-methylene-hept-trans-5-ene |
| Esol Class | Very soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 5-Hydroxymaltol |
| Kingdom | Organic compounds |
| Exact Mass | 142.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 142.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3 |
| Smiles | CC1=C(C(=O)C(=CO1)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranones and derivatives |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279