xi-3,5-Dimethyl-2(5H)-furanone
PubChem CID: 318158
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| Compound Synonyms | 5584-69-0, xi-3,5-Dimethyl-2(5H)-furanone, 2,4-dimethyl-2H-furan-5-one, 3,5-dimethyl-5H-furan-2-one, 3,5-dimethylfuran-2(5H)-one, 2-Furanone, 2,5-dihydro-3,5-dimethyl, NSC252859, SCHEMBL691387, 3,5-dimethyl-3-oxol-2-one, CHEMBL253848, 2,4-dimethyl-2H-uran-5-one, 3,5-Dimethyl-2(5H)-furanone, DTXSID10312348, CHEBI:173378, SAXRUMLUKZBSTO-UHFFFAOYSA-N, 3,5-Dimethyl-2(5H)-furanone #, 3,5-dimethyl-2,5-dihydrofuran-2-one, NSC-252859 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCOC=O)C=C5)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dihydrofurans |
| Description | Flavour component of the edible miller mushroom (Coprinus comatus), cooked bacon and smoke condensates. xi-3,5-Dimethyl-2(5H)-furanone is found in mushrooms and animal foods. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethyl-2H-furan-5-one |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | SAXRUMLUKZBSTO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-furanone,2,5-dihydro-3,5-dimethyl |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCOC1=O |
| Compound Name | xi-3,5-Dimethyl-2(5H)-furanone |
| Kingdom | Organic compounds |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3 |
| Smiles | CC1C=C(C(=O)O1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517