5-Ethoxydihydro-2(3H)-furanone

Details

• Internal ID: 3bac0fcc-27c2-4658-8df8-dcf18f53a70e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-ethoxyoxolan-2-one
• SMILES (Canonical): CCOC1CCC(=O)O1
• SMILES (Isomeric): CCOC1CCC(=O)O1
• InChI: InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3
• InChI Key: RGFKJRWDZOGFEG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.60

Synonyms

• 5-Ethoxydihydro-2(3H)-furanone
• 932-85-4
• 2(3H)-Furanone, 5-ethoxydihydro-
• 5-Ethoxy-4,5-dihydro-2(3H)furanone
• NSC611096
• 5-Ethoxy-4,5-dihydro-2(3H)-furanone
• 4-Ethoxy-g-butyrolactone
• .gamma.-Ethoxybutyrolactone
• SCHEMBL2317576
• 4-Ethoxy-.gamma.-butyrolactone
• CHEBI:87307
• DTXSID40326716
• RGFKJRWDZOGFEG-UHFFFAOYSA-N
• laquo gammaRaquo -ethoxybutyrolactone
• NSC-611096
• 4-Ethoxy-laquo gammaRaquo -butyrolactone
• 4-Ethoxy-4-hydroxybutyric acid g-lactone
• Q27159514
• Butanoic acid, 4-oxo-, ethyl hemiacetal, .gamma.-lactone

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
CHEMBL3137262	O60341	LSD1/CoREST complex	90.36%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.73%	94.66%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.33%	97.25%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 356063
• LOTUS: LTS0122045
• wikiData: Q27159514