[(S)-cyclohexyl-[(4S)-2,2-dimethyl-5-oxidanylidene-1,3-dioxan-4-yl]methyl] 3,5-dinitrobenzoate

Systemtic Name: [(S)-cyclohexyl-[(4S)-2,2-dimethyl-5-oxidanylidene-1,3-dioxan-4-yl]methyl] 3,5-dinitrobenzoate Openeye Name: [(S)-cyclohexyl-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(S)-cyclohexyl-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] ester IUPAC Name: [(S)-cyclohexyl-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(S)-cyclohexyl-[(4S)-5-keto-2,2-dimethyl-1,3-dioxan-4-yl]methyl] ester Formula: C20H24N2O9 MolecularWeight: 436.41256

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(=O)C(O1)C(C2CCCCC2)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])C

Isomeric SMILES

CC1(OCC(=O)[C@@H](O1)[C@H](C2CCCCC2)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C20H24N2O9/c1-20(2)29-11-16(23)18(31-20)17(12-6-4-3-5-7-12)30-19(24)13-8-14(21(25)26)10-15(9-13)22(27)28/h8-10,12,17-18H,3-7,11H2,1-2H3/t17-,18+/m0/s1