[(Z,3S,4R)-3-methyl-4-(4-nitrophenyl)-4-oxidanyl-but-1-enyl] benzoate

Systemtic Name: [(Z,3S,4R)-3-methyl-4-(4-nitrophenyl)-4-oxidanyl-but-1-enyl] benzoate Openeye Name: [(Z,3S,4R)-4-hydroxy-3-methyl-4-(4-nitrophenyl)but-1-enyl] benzoate CAS Name: benzoic acid [(Z,3S,4R)-4-hydroxy-3-methyl-4-(4-nitrophenyl)but-1-enyl] ester IUPAC Name: [(Z,3S,4R)-4-hydroxy-3-methyl-4-(4-nitrophenyl)but-1-enyl] benzoate Traditional Name: benzoic acid [(Z,3S,4R)-4-hydroxy-3-methyl-4-(4-nitrophenyl)but-1-enyl] ester Formula: C18H17NO5 MolecularWeight: 327.33128

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=COC(=O)C1=CC=CC=C1)C(C2=CC=C(C=C2)[N+](=O)[O-])O

Isomeric SMILES

C[C@@H](/C=C\OC(=O)C1=CC=CC=C1)[C@H](C2=CC=C(C=C2)[N+](=O)[O-])O

InChI

InChI=1S/C18H17NO5/c1-13(11-12-24-18(21)15-5-3-2-4-6-15)17(20)14-7-9-16(10-8-14)19(22)23/h2-13,17,20H,1H3/b12-11-/t13-,17+/m0/s1