(E)-3-phenylsulfanyl-4-[2,2,6-tris(ethoxycarbonyl)-5-oxidanylidene-cyclohexyl]but-2-enoic acid

Systemtic Name: (E)-3-phenylsulfanyl-4-[2,2,6-tris(ethoxycarbonyl)-5-oxidanylidene-cyclohexyl]but-2-enoic acid Openeye Name: (E)-3-phenylsulfanyl-4-[2,2,6-tris(ethoxycarbonyl)-5-oxo-cyclohexyl]but-2-enoic acid CAS Name: (E)-3-(phenylthio)-4-[2,2,6-tris(ethoxycarbonyl)-5-oxocyclohexyl]-2-butenoic acid IUPAC Name: (E)-3-phenylsulfanyl-4-[2,2,6-tris(ethoxycarbonyl)-5-oxocyclohexyl]but-2-enoic acid Traditional Name: (E)-3-(phenylthio)-4-(2,2,6-tricarbethoxy-5-keto-cyclohexyl)but-2-enoic acid Formula: C25H30O9S MolecularWeight: 506.5653

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C(C(CCC1=O)(C(=O)OCC)C(=O)OCC)CC(=CC(=O)O)SC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)C1C(C(CCC1=O)(C(=O)OCC)C(=O)OCC)C/C(=C\C(=O)O)/SC2=CC=CC=C2

InChI

InChI=1S/C25H30O9S/c1-4-32-22(29)21-18(14-17(15-20(27)28)35-16-10-8-7-9-11-16)25(13-12-19(21)26,23(30)33-5-2)24(31)34-6-3/h7-11,15,18,21H,4-6,12-14H2,1-3H3,(H,27,28)/b17-15+