2-Methyl-5-[(2R,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]furan

Details

• Internal ID: 97e43c29-d96b-429a-b836-38d58ef63805
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-methyl-5-[(2R,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]furan
• SMILES (Canonical): CC1=CC=C(O1)C2(CCC(O2)C(=C)C)C
• SMILES (Isomeric): CC1=CC=C(O1)[C@]2(CC[C@H](O2)C(=C)C)C
• InChI: InChI=1S/C13H18O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,11H,1,7-8H2,2-4H3/t11-,13+/m0/s1
• InChI Key: CCGNVBQNOBXWAI-WCQYABFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 3.10

Synonyms

• 53093-94-0
• 2-Methyl-5-[(2R,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]furan

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	96.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.56%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.77%	94.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.56%	90.24%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 71365377
• LOTUS: LTS0249657
• wikiData: Q82755834