4-[[(3S,6R)-6-methyl-2-oxidanylidene-3-propan-2-yl-cyclohexylidene]methyl]-2-nitro-phenolate

Systemtic Name: 4-[[(3S,6R)-6-methyl-2-oxidanylidene-3-propan-2-yl-cyclohexylidene]methyl]-2-nitro-phenolate Openeye Name: 4-[[(3S,6R)-3-isopropyl-6-methyl-2-oxo-cyclohexylidene]methyl]-2-nitro-phenolate CAS Name: 4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate IUPAC Name: 4-[[(3S,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate Traditional Name: 4-[[(3S,6R)-3-isopropyl-2-keto-6-methyl-cyclohexylidene]methyl]-2-nitro-phenolate Formula: C17H20NO4- MolecularWeight: 302.345

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(=O)C1=CC2=CC(=C(C=C2)[O-])[N+](=O)[O-])C(C)C

Isomeric SMILES

C[C@@H]1CC[C@H](C(=O)C1=CC2=CC(=C(C=C2)[O-])[N+](=O)[O-])C(C)C

InChI

InChI=1S/C17H21NO4/c1-10(2)13-6-4-11(3)14(17(13)20)8-12-5-7-16(19)15(9-12)18(21)22/h5,7-11,13,19H,4,6H2,1-3H3/p-1/t11-,13+/m1/s1