(2,6-dimethylphenyl) (2S,3R)-2-methyl-3-oxidanyl-3-(1-phenylsulfanylcycloheptyl)propanoate

Systemtic Name: (2,6-dimethylphenyl) (2S,3R)-2-methyl-3-oxidanyl-3-(1-phenylsulfanylcycloheptyl)propanoate Openeye Name: (2,6-dimethylphenyl) (2S,3R)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcycloheptyl)propanoate CAS Name: (2S,3R)-3-hydroxy-2-methyl-3-[1-(phenylthio)cycloheptyl]propanoic acid (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) (2S,3R)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcycloheptyl)propanoate Traditional Name: (2S,3R)-3-hydroxy-2-methyl-3-[1-(phenylthio)cycloheptyl]propionic acid (2,6-dimethylphenyl) ester Formula: C25H32O3S MolecularWeight: 412.58478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC(=O)C(C)C(C2(CCCCCC2)SC3=CC=CC=C3)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC(=O)[C@@H](C)[C@H](C2(CCCCCC2)SC3=CC=CC=C3)O

InChI

InChI=1S/C25H32O3S/c1-18-12-11-13-19(2)22(18)28-24(27)20(3)23(26)25(16-9-4-5-10-17-25)29-21-14-7-6-8-15-21/h6-8,11-15,20,23,26H,4-5,9-10,16-17H2,1-3H3/t20-,23+/m0/s1