[(3R,5S)-6,6-dimethyl-5-phenylsulfanyl-oxan-3-yl] 3,5-dinitrobenzoate

Systemtic Name: [(3R,5S)-6,6-dimethyl-5-phenylsulfanyl-oxan-3-yl] 3,5-dinitrobenzoate Openeye Name: [(3R,5S)-6,6-dimethyl-5-phenylsulfanyl-tetrahydropyran-3-yl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3R,5S)-6,6-dimethyl-5-(phenylthio)-3-oxanyl] ester IUPAC Name: [(3R,5S)-6,6-dimethyl-5-phenylsulfanyloxan-3-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(3R,5S)-6,6-dimethyl-5-(phenylthio)tetrahydropyran-3-yl] ester Formula: C20H20N2O7S MolecularWeight: 432.447

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CC(CO1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])SC3=CC=CC=C3)C

Isomeric SMILES

CC1([C@H](C[C@H](CO1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])SC3=CC=CC=C3)C

InChI

InChI=1S/C20H20N2O7S/c1-20(2)18(30-17-6-4-3-5-7-17)11-16(12-28-20)29-19(23)13-8-14(21(24)25)10-15(9-13)22(26)27/h3-10,16,18H,11-12H2,1-2H3/t16-,18+/m1/s1