2,5-dimethyl-4-methoxy-3(2H)-furanone
PubChem CID: 61325
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| Compound Synonyms | 4077-47-8, 2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE, 4-Methoxy-2,5-dimethyl-3(2H)-furanone, Mesifurane, 4-Methoxy-2,5-dimethylfuran-3(2H)-one, Mesifuran, berry furanone, 3(2H)-Furanone, 4-methoxy-2,5-dimethyl-, 4-methoxy-2,5-dimethylfuran-3-one, 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone, FEMA No. 3664, 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one, EINECS 223-797-9, MFCD00209504, 3241BIM975, DTXSID20863316, 4-methoxy-2,5-dimethylfuran-3-ol, 2,5-Dimethyl 4-methoxy furan-3-one, 3(2H)-Furanone, 2,5-dimethyl-4-methoxy, (+/-)-2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE, 2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE [FHFI], O-Methylfuraneol, UNII-3241BIM975, DMMF cpd, SCHEMBL2534971, FEMA 3664, SIMKGHMLPVDSJE-UHFFFAOYSA-, DTXCID60811952, CHEBI:169411, 4-methoxy-2,5-dimethyluran-3-one, AC-568, AKOS015915538, AKOS025243975, CS-W014387, SB60955, AS-17342, SY052680, 2,5-Dimethyl-4-methyoxy-2H-furan-3-one, DB-003497, 4-Methoxy-2,5-dimethyl-3(2H)-furanone #, D3499, NS00047373, D90194, 4-METHOXY-2,5-DIMETHYL-2H-FURAN-3-ONE, Q27256135, 2,5-Dimethyl-4-methoxy-3(2H)-furanone, >=97%, FG, 2,5-Dimethyl-4-methoxy-3(2H)-furanone, analytical standard, 2,5-Dimethyl-4-methoxy-3(2H)-furanone, natural, >=98%, FG, InChI=1/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3, 223-797-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | COC=CC)OCC5=O))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Dihydrofurans |
| Description | Constituent of various fruits including raspberry, strawberry, mango, pineapple, blackberry and cape gooseberry. Flavouring agent. Mesifurane is found in fruits. |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-2,5-dimethylfuran-3-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 | C7H10O3 |
| Scaffold Graph Node Bond Level | O=C1C=COC1 |
| Inchi Key | SIMKGHMLPVDSJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,5-dimethyl 4-methoxy furan-3-one, 2,5-dimethyl-4-methoxy-2,3-dihydro-3-furanone, 2,5-Dimethyl-4-methoxy-3(2H)-furanone, 3(2H)-Furanone, 2,5-dimethyl-4-methoxy, 3(2H)-Furanone, 4-methoxy-2,5-dimethyl-, 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one, 4-Methoxy-2,5-dimethyl-3(2H)-furanone, 4-Methoxy-2,5-dimethylfuran-3(2H)-one, FEMA 3664, Mesifuran, Mesifurane, O-Methylfuraneol, 2,5-Dimethyl 4-methoxy furan-3-one, 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone, DMMF CPD, 2,5-di-me-4-ome-3 (dihydro)-furanone, mesifurane |
| Esol Class | Very soluble |
| Functional Groups | COC1=C(C)OCC1=O |
| Compound Name | 2,5-dimethyl-4-methoxy-3(2H)-furanone |
| Kingdom | Organic compounds |
| Exact Mass | 142.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 142.15 |
| 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/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 |
| Smiles | CC1C(=O)C(=C(O1)C)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095