(1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol

Details

• Internal ID: 75dbdf4a-7d1c-4436-b53a-fa8bcd24a193
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,5S)-5-bromo-2-[(E)-2-bromoethenyl]-4,4-dimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1(C=C(C(CC1Br)O)C=CBr)C
• SMILES (Isomeric): CC1(C=C([C@@H](C[C@@H]1Br)O)/C=C/Br)C
• InChI: InChI=1S/C10H14Br2O/c1-10(2)6-7(3-4-11)8(13)5-9(10)12/h3-4,6,8-9,13H,5H2,1-2H3/b4-3+/t8-,9+/m1/s1
• InChI Key: DPDAVBNPZDMGLL-BKIAHZASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄Br₂O
• Molecular Weight: 310.03 g/mol
• Exact Mass: 309.93909 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.00

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	96.77%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.98%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.16%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	81.01%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.12%	97.09%

Plants that contains it

• Medicago sativa
• Quercus agrifolia

Cross-Links

• PubChem: 21603636
• LOTUS: LTS0177402
• wikiData: Q105371114