6-[(2R)-5,5-dimethoxypentan-2-yl]-3,5-dimethyl-1-benzofuran

Details

• Internal ID: bd06a7c5-7c51-4292-a8c5-7fea643c0a74
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 6-[(2R)-5,5-dimethoxypentan-2-yl]-3,5-dimethyl-1-benzofuran
• SMILES (Canonical): CC1=CC2=C(C=C1C(C)CCC(OC)OC)OC=C2C
• SMILES (Isomeric): CC1=CC2=C(C=C1[C@H](C)CCC(OC)OC)OC=C2C
• InChI: InChI=1S/C17H24O3/c1-11(6-7-17(18-4)19-5)14-9-16-15(8-12(14)2)13(3)10-20-16/h8-11,17H,6-7H2,1-5H3/t11-/m1/s1
• InChI Key: WDXBWIUZRQRAPT-LLVKDONJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 4.20

Synonyms

There are no found synonyms.

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	93.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.01%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.92%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	87.25%	93.31%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.62%	95.34%
CHEMBL2337	P48067	Glycine transporter 1	84.22%	95.45%
CHEMBL4581	P52732	Kinesin-like protein 1	83.57%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%

Plants that contains it

• Euryops arabicus

Cross-Links

• PubChem: 163038730
• LOTUS: LTS0215852
• wikiData: Q105302745