CAS 1013764-35-6

(5S)-5-[4,5-Dihydro-3-(4-methoxyphenyl)-5-methyl-5-isoxazolyl]-2-methyl-2-cyclohexen-1-one

Description:

The chemical substance known as (5S)-5-[4,5-Dihydro-3-(4-methoxyphenyl)-5-methyl-5-isoxazolyl]-2-methyl-2-cyclohexen-1-one, with the CAS number 1013764-35-6, is characterized by its complex molecular structure, which includes a cyclohexenone core and an isoxazole moiety. This compound features a stereocenter, indicated by the (5S) configuration, which contributes to its potential biological activity and specificity in interactions with biological targets. The presence of a methoxyphenyl group enhances its lipophilicity, potentially influencing its solubility and permeability in biological systems. The isoxazole ring is known for its role in various pharmacological activities, making this compound of interest in medicinal chemistry. Additionally, the compound's structural features suggest it may exhibit unique reactivity patterns, which could be explored for synthetic applications or therapeutic development. Overall, the combination of these functional groups and structural elements positions this substance as a candidate for further research in drug discovery and development.

Formula: C₁₈H₂₁NO₃

InChI: InChI=1S/C18H21NO3/c1-12-4-7-14(10-17(12)20)18(2)11-16(19-22-18)13-5-8-15(21-3)9-6-13/h4-6,8-9,14H,7,10-11H2,1-3H3/t14-,18?/m0/s1

InChI key: InChIKey=NVVAGVNIVYUIOB-PIVQAISJSA-N

SMILES: C[C@@]1(CC(=NO1)C2=CC=C(OC)C=C2)[C@@H]3CC(=O)C(C)=CC3

Synonyms:

• (5S)-5-[4,5-Dihydro-3-(4-methoxyphenyl)-5-methyl-5-isoxazolyl]-2-methyl-2-cyclohexen-1-one
• 2-Cyclohexen-1-one, 5-[4,5-dihydro-3-(4-methoxyphenyl)-5-methyl-5-isoxazolyl]-2-methyl-, (5S)-