2(3H)-Benzofuranone, hexahydro-4,4,7a-trimethyl-

Details

• Internal ID: 201a604e-b156-45f1-a5db-2116df672a27
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
• SMILES (Canonical): CC1(CCCC2(C1CC(=O)O2)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(=O)O2)C)C
• InChI: InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3
• InChI Key: IGSYVKHPYSDDQD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• 2(3H)-Benzofuranone, hexahydro-4,4,7a-trimethyl-
• 16778-27-1
• 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
• Hexahydro-4,4,7a-trimethyl-2-benzofuranone
• CHEMBL2271636
• SCHEMBL10737319
• IGSYVKHPYSDDQD-UHFFFAOYSA-N
• AKOS015908105
• 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)-one
• 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)-one #
• 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-benzofuran-2-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.52%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.19%	100.00%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 536454
• LOTUS: LTS0044947
• wikiData: Q105112804