(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: 44cf84e6-11ea-41f2-99a0-2ebfba572977
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
• InChI: InChI=1S/C9H16O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
• InChI Key: LLALEXXCKCFLES-RNJXMRFFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₃
• Molecular Weight: 172.22 g/mol
• Exact Mass: 172.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70

Synonyms

• (3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
• CHEMBL445806
• LLALEXXCKCFLES-RNJXMRFFSA-
• CHEBI:219432
• InChI=1/C9H16O3/c1-3-4-5-7-8(10)6(2)12-9(7)11/h6-8,10H,3-5H2,1-2H3/t6-,7+,8-/m0/s1

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
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.53%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	82.08%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11805213
• LOTUS: LTS0178081
• wikiData: Q105153387