dimethyl 2-[(E)-4-(acetyloxymethyl)-7-(phenylmethylsulfanyl)hept-4-enyl]propanedioate

Systemtic Name: dimethyl 2-[(E)-4-(acetyloxymethyl)-7-(phenylmethylsulfanyl)hept-4-enyl]propanedioate Openeye Name: dimethyl 2-[(E)-4-(acetoxymethyl)-7-benzylsulfanyl-hept-4-enyl]propanedioate CAS Name: 2-[(E)-4-(acetyloxymethyl)-7-(phenylmethylthio)hept-4-enyl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(E)-4-(acetyloxymethyl)-7-benzylsulfanylhept-4-enyl]propanedioate Traditional Name: 2-[(E)-4-(acetoxymethyl)-7-(benzylthio)hept-4-enyl]malonic acid dimethyl ester Formula: C22H30O6S MolecularWeight: 422.535

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(=CCCSCC1=CC=CC=C1)CCCC(C(=O)OC)C(=O)OC

Isomeric SMILES

CC(=O)OC/C(=C/CCSCC1=CC=CC=C1)/CCCC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H30O6S/c1-17(23)28-15-18(11-7-13-20(21(24)26-2)22(25)27-3)12-8-14-29-16-19-9-5-4-6-10-19/h4-6,9-10,12,20H,7-8,11,13-16H2,1-3H3/b18-12+