7-(4-methylsulfanylphenyl)-7-oxidanyl-4-phenyl-2-(phenylmethyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate

Systemtic Name: 7-(4-methylsulfanylphenyl)-7-oxidanyl-4-phenyl-2-(phenylmethyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate Openeye Name: 2-benzyl-7-hydroxy-7-(4-methylsulfanylphenyl)-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate CAS Name: 7-hydroxy-7-[4-(methylthio)phenyl]-4-phenyl-2-(phenylmethyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate IUPAC Name: 2-benzyl-7-hydroxy-7-(4-methylsulfanylphenyl)-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate Traditional Name: 2-benzyl-7-hydroxy-7-[4-(methylthio)phenyl]-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylate Formula: C29H30NO3S- MolecularWeight: 472.6184

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2(CCC(C3(C2CN(C3)CC4=CC=CC=C4)C(=O)[O-])C5=CC=CC=C5)O

Isomeric SMILES

CSC1=CC=C(C=C1)C2(CCC(C3(C2CN(C3)CC4=CC=CC=C4)C(=O)[O-])C5=CC=CC=C5)O

InChI

InChI=1S/C29H31NO3S/c1-34-24-14-12-23(13-15-24)29(33)17-16-25(22-10-6-3-7-11-22)28(27(31)32)20-30(19-26(28)29)18-21-8-4-2-5-9-21/h2-15,25-26,33H,16-20H2,1H3,(H,31,32)/p-1