O3-ethyl O2-methyl (3S,4aR,6S,8aR)-6-[(5-phenacylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

Systemtic Name: O3-ethyl O2-methyl (3S,4aR,6S,8aR)-6-[(5-phenacylsulfanyl-1,2,3,4-tetrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate Openeye Name: O3-ethyl O2-methyl (3S,4aR,6S,8aR)-6-[(5-phenacylsulfanyltetrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate CAS Name: (3S,4aR,6S,8aR)-6-[[5-(phenacylthio)-1-tetrazolyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid O3-ethyl ester O2-methyl ester IUPAC Name: 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-[(5-phenacylsulfanyltetrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate Traditional Name: (3S,4aR,6S,8aR)-6-[[5-(phenacylthio)tetrazol-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylic acid O3-ethyl ester O2-methyl ester Formula: C24H31N5O5S MolecularWeight: 501.59844

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2CC(CCC2CN1C(=O)OC)CN3C(=NN=N3)SCC(=O)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1C(=O)OC)CN3C(=NN=N3)SCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H31N5O5S/c1-3-34-22(31)20-12-19-11-16(9-10-18(19)14-28(20)24(32)33-2)13-29-23(25-26-27-29)35-15-21(30)17-7-5-4-6-8-17/h4-8,16,18-20H,3,9-15H2,1-2H3/t16-,18-,19+,20-/m0/s1