[(6S)-1,2,3-trimethoxy-9-methylsulfanyl-8-oxidanylidene-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl 3-cyanobenzoate

Systemtic Name: [(6S)-1,2,3-trimethoxy-9-methylsulfanyl-8-oxidanylidene-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl 3-cyanobenzoate Openeye Name: [(6S)-1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl 3-cyanobenzoate CAS Name: 3-cyanobenzoic acid [(6S)-1,2,3-trimethoxy-9-(methylthio)-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl ester IUPAC Name: [(6S)-1,2,3-trimethoxy-9-methylsulfanyl-8-oxo-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl 3-cyanobenzoate Traditional Name: 3-cyanobenzoic acid [(6S)-8-keto-1,2,3-trimethoxy-9-(methylthio)-5,6-dihydrocyclohepta[a]naphthalen-6-yl]methyl ester Formula: C28H25NO6S MolecularWeight: 503.5662

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C2C(=C1)CC(C3=CC(=O)C(=CC=C32)SC)COC(=O)C4=CC=CC(=C4)C#N)OC)OC

Isomeric SMILES

COC1=C(C(=C2C(=C1)C[C@@H](C3=CC(=O)C(=CC=C32)SC)COC(=O)C4=CC=CC(=C4)C#N)OC)OC

InChI

InChI=1S/C28H25NO6S/c1-32-23-12-18-11-19(15-35-28(31)17-7-5-6-16(10-17)14-29)21-13-22(30)24(36-4)9-8-20(21)25(18)27(34-3)26(23)33-2/h5-10,12-13,19H,11,15H2,1-4H3/t19-/m1/s1