2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone
PubChem CID: 538757
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| Compound Synonyms | 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone, 10230-62-3, 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furan-3-one, 2,4-dihydroxy-2,5-dimethylfuran-3-one, SCHEMBL17143362, GMQUMWVEWMCMOQ-UHFFFAOYSA-N, 2,4-Dihydroxy-2,5-dimethyl-3-furanon, 2,5-Dimethyl-2,4-dihydroxy-3(2H)-furanone |
|---|---|
| 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 | CC1CCCC1 |
| Np Classifier Class | Fungal cyclic polyketides (Miscellaneous) |
| Deep Smiles | CC=CO)C=O)CO5)C)O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-2,5-dimethylfuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=COC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMQUMWVEWMCMOQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.001 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.277 |
| Synonyms | 2,4-dihydroxy-2,5-dimethyl-3(2h)-furan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)C(C)(O)O1 |
| Compound Name | 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone |
| 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 | -0.6831811999999998 |
| Inchi | InChI=1S/C6H8O4/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3 |
| Smiles | CC1=C(C(=O)C(O1)(C)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006