(1S,4R,8S)-8-butoxy-6-chloranyl-1-methyl-4-phenylsulfanyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one

Systemtic Name: (1S,4R,8S)-8-butoxy-6-chloranyl-1-methyl-4-phenylsulfanyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one Openeye Name: (1S,4R,8S)-8-butoxy-6-chloro-1-methyl-4-phenylsulfanyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one CAS Name: (1S,4R,8S)-8-butoxy-6-chloro-1-methyl-4-(phenylthio)-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one IUPAC Name: (1S,4R,8S)-8-butoxy-6-chloro-1-methyl-4-phenylsulfanyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one Traditional Name: (1S,4R,8S)-8-butoxy-6-chloro-1-methyl-4-(phenylthio)-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one Formula: C17H20ClNO3S MolecularWeight: 353.8636

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1CC2(C(=NC1(C(=O)O2)SC3=CC=CC=C3)Cl)C

Isomeric SMILES

CCCCO[C@H]1C[C@]2(C(=N[C@@]1(C(=O)O2)SC3=CC=CC=C3)Cl)C

InChI

InChI=1S/C17H20ClNO3S/c1-3-4-10-21-13-11-16(2)14(18)19-17(13,15(20)22-16)23-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-,16-,17+/m0/s1