4H-Pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6-methyl-
PubChem CID: 15351062
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| Compound Synonyms | 148843-51-0, 4H-Pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6-methyl-, 2,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one, SCHEMBL397103, 2,3-dihydro-2,5-dihydroxy-6-methyl-4h-pyran-4-one, DTXSID10571852 |
|---|---|
| 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 |
| Deep Smiles | OCCC=O)C=CO6)C))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=COCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIURKZVZWYELHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3-dihydro-2,5-dihydroxy-6-methyl-4h-pyran-4-one(ddmo) |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CC(O)O1 |
| Compound Name | 4H-Pyran-4-one, 2,3-dihydro-2,5-dihydroxy-6-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 144.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5256811999999998 |
| Inchi | InChI=1S/C6H8O4/c1-3-6(9)4(7)2-5(8)10-3/h5,8-9H,2H2,1H3 |
| Smiles | CC1=C(C(=O)CC(O1)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Reference:ISBN:9788172363178