(2,6-dimethylphenyl) (2R,3S,4S)-2,4,7-trimethyl-3-oxidanyl-4-phenylsulfanyl-octanoate

Systemtic Name: (2,6-dimethylphenyl) (2R,3S,4S)-2,4,7-trimethyl-3-oxidanyl-4-phenylsulfanyl-octanoate Openeye Name: (2,6-dimethylphenyl) (2R,3S,4S)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyl-octanoate CAS Name: (2R,3S,4S)-3-hydroxy-2,4,7-trimethyl-4-(phenylthio)octanoic acid (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) (2R,3S,4S)-3-hydroxy-2,4,7-trimethyl-4-phenylsulfanyloctanoate Traditional Name: (2R,3S,4S)-3-hydroxy-2,4,7-trimethyl-4-(phenylthio)caprylic acid (2,6-dimethylphenyl) ester Formula: C25H34O3S MolecularWeight: 414.60066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC(=O)C(C)C(C(C)(CCC(C)C)SC2=CC=CC=C2)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC(=O)[C@H](C)[C@@H]([C@](C)(CCC(C)C)SC2=CC=CC=C2)O

InChI

InChI=1S/C25H34O3S/c1-17(2)15-16-25(6,29-21-13-8-7-9-14-21)23(26)20(5)24(27)28-22-18(3)11-10-12-19(22)4/h7-14,17,20,23,26H,15-16H2,1-6H3/t20-,23+,25+/m1/s1