3-Hydroxy-4,5-dimethylfuran-2(5H)-one

Details

• Internal ID: 58a4aeb3-8a4e-405b-b00c-bfc7a97abb11
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-hydroxy-2,3-dimethyl-2H-furan-5-one
• SMILES (Canonical): CC1C(=C(C(=O)O1)O)C
• SMILES (Isomeric): CC1C(=C(C(=O)O1)O)C
• InChI: InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
• InChI Key: UNYNVICDCJHOPO-UHFFFAOYSA-N
• Popularity: 245 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₃
• Molecular Weight: 128.13 g/mol
• Exact Mass: 128.047344113 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.40

Synonyms

• 3-Hydroxy-4,5-dimethylfuran-2(5H)-one
• Sotolone
• 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one
• sotolon
• 4,5-Dimethyl-3-hydroxy-2(5H)-furanone
• 2(5h)-FURANONE, 3-HYDROXY-4,5-DIMETHYL-
• 3-Hydroxy-4,5-dimethyl-2(5H)-furanone
• Sautalone
• 4-hydroxy-2,3-dimethyl-2H-furan-5-one
• FEMA No. 3634
• 2-Hydroxy-3-methyl-2-penten-4-olide
• 2,3-Dimethyl-4-hydroxy-2,5-dihydrofuran-5-one
• 4,5-Dimethyl-3-hydroxy-2,5-dihydro-2-furanone
• 2-Hydroxy-3,4-dimethyl-2-buten-1,4-olide
• T62RL2NEGW
• 3-Hydroxy-4,5-dimethyl-5H-furan-2-one
• DTXSID4047674
• CHEBI:67890
• Caramel furanone
• 3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one
• EINECS 249-136-4
• UNII-T62RL2NEGW
• 3-Hydroxy-4,5(R)-dimethyl-2(5H)-furanone
• SCHEMBL246671
• CHEMBL3185688
• DTXCID2027674
• UNYNVICDCJHOPO-UHFFFAOYSA-N
• Tox21_302500
• MFCD00059957
• AKOS015915483
• DS-4143
• SB60893
• NCGC00256815-01
• 2,3-dimethyl-4-oxidanyl-2H-furan-5-one
• 3-Hydroxy-4,5-dimethyl-Furan-2(5H)-one
• CAS-28664-35-9
• 3,4-Dimethyl-2-hydroxy-2-butan-1,4-olide
• CS-0035224
• D1851
• D5850
• FT-0617204
• Furan-2(5H)-one, 3-hydroxy-4,5-dimethyl-
• D82247
• EN300-7418981
• A819527
• Q421173
• W-107036
• 4,5-DIMETHYL-3-HYDROXY-2,5-DIHYDRO-2-FURANONE [FHFI]
• 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, >=97%, FG
• 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one, analytical standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.31%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.21%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.20%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.01%	91.49%

Plants that contains it

• Capsicum annuum
• Mallotus peltatus
• Quararibea funebris
• Trigonella foenum-graecum

Cross-Links

• PubChem: 62835
• LOTUS: LTS0231385
• wikiData: Q421173