Furaneol
PubChem CID: 19309
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| Compound Synonyms | Furaneol, 3658-77-3, 4-hydroxy-2,5-dimethylfuran-3(2H)-one, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, 2,5-Dimethyl-4-hydroxy-3(2H)-furanone, 4-Hydroxy-2,5-dimethyl-3(2H)furanone, Pineapple ketone, Dimethylhydroxy furanone, Alletone, 4-hydroxy-2,5-dimethylfuran-3-one, 3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-, Strawberry furanone, 4-hydroxy-2,5-dimethyl-3-furanone, Coe 536, FEMA No. 3174, FEMA 3174, 2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one, 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran, 4-Hydroxy-2,5-dimethylfuran-2(3H)-one, UNII-20PI8YZP7A, EINECS 222-908-8, 20PI8YZP7A, 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one, ALNOSE, BRN 1281357, CCRIS 8102, dimethylhydroxyfuranone, DTXSID0041517, 3(2H)-FURANONE, 2,5-DIMETHYL-4-HYDROXY-, CHEBI:76247, MFCD00010706, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone (natural), 192466-95-8, DIMETHYL DIHYDROFURANOLONE, DTXCID8021517, HSDB 8322, 2,5-DIMETHYLDIHYDROFURANOLONE, 4-HYDROXY-2,5-DIMETHYL-3(2H)-FURANONE [FCC], 4-HYDROXY-2,5-DIMETHYL-3(2H)-FURANONE [FHFI], Strawberry furanone 25% in PG, 2,5-Dimethyl-4-hydroxy-3(2H)-furanone (Technical Grade), Furaneol (Standard), (+/-)-Furaneol, 4-HDMF, SCHEMBL57008, CHEMBL3186302, HY-N7093R, HY-N7093, Tox21_300823, AC8010, s5178, AKOS015900499, CS-W013470, DIMETHYLHYDROXY FURANONE [INCI], FH30957, SB60884, NCGC00248185-01, NCGC00254727-01, 2,5-dimethyl-4-hydroxy-2h-furan-3-one, 2,5-dimethyl-4-hydroxy-3[2H] furanone, 4-hydroxy-2,5-dimethyl-3-oxo-2H-furan, AC-14027, AS-15673, SY035594, CAS-3658-77-3, 2,5-dimethyl-4-hydroxy-3-(2H)-furanone, 2.5-dimethyl-4-hydroxy-3-(2H)-furanone, 3(2H)-furanone,2,5-dimethyl-4-hydroxy-, 4-hydroxy-2,5-dimethyl-furan-3(2H)-one, DB-003486, 2,5-dimethyl-4,5-dihydrofuran-3-ol-4-one, 2,5-dimethyl-4-hydroxy-(2h)-furan-3-one, 2,5-dimethyl-4-hydroxy-3-oxo-(2H)-furan, D1569, D1884, NS00012307, C20717, EN300-175904, 2,3-Dihydro-4-hydroxy-2,5-dimethyl-3-furanone, 4-oxo-3-hydroxy-2,5-dimethyl-4,5-dihydrofuran, Q250455, Flavor and Extract Manufacturers' Association 3174, Z1255395050, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, >=99.0% (GC), Furaneol, Dimethylhydroxy furanone, Strawberry furanone, HDMF, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, >=98%, FCC, FG, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, analytical standard, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, natural, >=98%, FG, InChI=1/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, 15 wt. % (in propylene glycol), FG |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | CCOC=CC5=O))O))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Dihydrofurans |
| Description | Flavouring agent. Furaneol is found in many foods, some of which are fruits, nuts, pulses, and cereals and cereal products. |
| Scaffold Graph Node Level | OC1CCOC1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | 4-hydroxy-2,5-dimethylfuran-3-one |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=COC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INAXVXBDKKUCGI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.687 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.129 |
| Synonyms | (±)-Furaneol, Alletone, COE 536, FEMA 3174, Furaneol, Pineapple ketone, 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran, 2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one, 2,5-Dimethyl-4-hydroxy-3(2H)-furanone, 4-Hydroxy-2,5-dimethyl-3(2H)-furanone, 4-Hydroxy-2,5-dimethyl-furan-3(2H)-one, Dimethylhydroxy furanone, HDMF, Furaneol, (R)-isomer, 4-HDMF, Furaneol, (S)-isomer, 2,5-dimethyl-4-hydroxy-3( 2h)-furanone, 2,5-dimethyl-4-hydroxy-3(2h)-furanone, 4-hydroxy-25-dimethyl-32h-furanone, furaneol, unknown (furaneol analogue) |
| Substituent Name | 3-furanone, Vinylogous ester, Cyclic ketone, Ketone, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CO1 |
| Compound Name | Furaneol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 128.13 |
| 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 |
| Esol | -1.0627874 |
| Inchi | InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 |
| Smiles | CC1C(=O)C(=C(O1)C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanones |
| Np Classifier Superclass | Cyclic polyketides |
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