(2,6-dimethylphenyl) (2R,3S)-2,4-dimethyl-3-oxidanyl-4-(phenylmethylsulfanyl)pentanoate

Systemtic Name: (2,6-dimethylphenyl) (2R,3S)-2,4-dimethyl-3-oxidanyl-4-(phenylmethylsulfanyl)pentanoate Openeye Name: (2,6-dimethylphenyl) (2R,3S)-4-benzylsulfanyl-3-hydroxy-2,4-dimethyl-pentanoate CAS Name: (2R,3S)-3-hydroxy-2,4-dimethyl-4-(phenylmethylthio)pentanoic acid (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) (2R,3S)-4-benzylsulfanyl-3-hydroxy-2,4-dimethylpentanoate Traditional Name: (2R,3S)-4-(benzylthio)-3-hydroxy-2,4-dimethyl-valeric acid (2,6-dimethylphenyl) ester Formula: C22H28O3S MolecularWeight: 372.52092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC(=O)C(C)C(C(C)(C)SCC2=CC=CC=C2)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC(=O)[C@H](C)[C@@H](C(C)(C)SCC2=CC=CC=C2)O

InChI

InChI=1S/C22H28O3S/c1-15-10-9-11-16(2)19(15)25-21(24)17(3)20(23)22(4,5)26-14-18-12-7-6-8-13-18/h6-13,17,20,23H,14H2,1-5H3/t17-,20+/m1/s1