(2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-4-methyl-cyclohexan-1-one

Systemtic Name: (2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-4-methyl-cyclohexan-1-one Openeye Name: (2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-4-methyl-cyclohexanone CAS Name: (2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4-methyl-1-cyclohexanone IUPAC Name: (2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4-methylcyclohexan-1-one Traditional Name: (2S,4S)-2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-nitro-ethyl]-4-methyl-cyclohexanone Formula: C16H19NO5 MolecularWeight: 305.32576

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(=O)C(C1)C(C[N+](=O)[O-])C2=CC3=C(C=C2)OCO3

Isomeric SMILES

C[C@H]1CCC(=O)[C@@H](C1)[C@@H](C[N+](=O)[O-])C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H19NO5/c1-10-2-4-14(18)12(6-10)13(8-17(19)20)11-3-5-15-16(7-11)22-9-21-15/h3,5,7,10,12-13H,2,4,6,8-9H2,1H3/t10-,12-,13-/m0/s1