(1R,4R)-4-methoxy-3,3,5-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

Details

• Internal ID: 9362760f-b942-40f8-b914-b42a4dd6ec70
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: (1R,4R)-4-methoxy-3,3,5-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
• SMILES (Canonical): CC1=CC2CCC1(C(O2)(C)C)OC
• SMILES (Isomeric): CC1=C[C@H]2CC[C@@]1(C(O2)(C)C)OC
• InChI: InChI=1S/C11H18O2/c1-8-7-9-5-6-11(8,12-4)10(2,3)13-9/h7,9H,5-6H2,1-4H3/t9-,11-/m1/s1
• InChI Key: RIUZOJVLINAWTK-MWLCHTKSSA-N
• Popularity: 0 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): 18.50 Ų
• XlogP: 1.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL1871	P10275	Androgen Receptor	87.29%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	84.13%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.68%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.23%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.77%	100.00%

Plants that contains it

• Mentha canadensis

Cross-Links

• PubChem: 102262684
• LOTUS: LTS0191607
• wikiData: Q105237167