(2S,3R,5S)-3-bromo-5-[(2S,4S,5R)-4-bromo-5-ethyloxolan-2-yl]-2-[(Z)-pent-2-en-4-ynyl]oxolane

Details

• Internal ID: ea8c2b43-09d9-438a-a16a-7d2bec700d97
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2S,3R,5S)-3-bromo-5-[(2S,4S,5R)-4-bromo-5-ethyloxolan-2-yl]-2-[(Z)-pent-2-en-4-ynyl]oxolane
• SMILES (Canonical): CCC1C(CC(O1)C2CC(C(O2)CC=CC#C)Br)Br
• SMILES (Isomeric): CC[C@@H]1[C@H](C[C@H](O1)[C@@H]2C[C@H]([C@@H](O2)C/C=C\C#C)Br)Br
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13-,14-,15-/m0/s1
• InChI Key: SKSTYQSRJPCZSW-LIEINVJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.19%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	80.45%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163193518
• LOTUS: LTS0084208
• wikiData: Q105255012