2-[(4,4-dimethyl-2-oxidanyl-cyclohexen-1-yl)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]methyl]-5,5-dimethyl-3-oxidanyl-cyclohex-2-en-1-one

Systemtic Name: 2-[(4,4-dimethyl-2-oxidanyl-cyclohexen-1-yl)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]methyl]-5,5-dimethyl-3-oxidanyl-cyclohex-2-en-1-one Openeye Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-cyclohexen-1-yl)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitro-phenyl]methyl]-5,5-dimethyl-cyclohex-2-en-1-one CAS Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-1-cyclohexenyl)-[4-[(1-methyl-2-imidazolyl)thio]-3-nitrophenyl]methyl]-5,5-dimethyl-1-cyclohex-2-enone IUPAC Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethylcyclohexen-1-yl)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methyl]-5,5-dimethylcyclohex-2-en-1-one Traditional Name: 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-cyclohexen-1-yl)-[4-[(1-methylimidazol-2-yl)thio]-3-nitro-phenyl]methyl]-5,5-dimethyl-cyclohex-2-en-1-one Formula: C27H33N3O5S MolecularWeight: 511.63302

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC(=C(C1)O)C(C2=CC(=C(C=C2)SC3=NC=CN3C)[N+](=O)[O-])C4=C(CC(CC4=O)(C)C)O)C

Isomeric SMILES

CC1(CCC(=C(C1)O)C(C2=CC(=C(C=C2)SC3=NC=CN3C)[N+](=O)[O-])C4=C(CC(CC4=O)(C)C)O)C

InChI

InChI=1S/C27H33N3O5S/c1-26(2)9-8-17(19(31)13-26)23(24-20(32)14-27(3,4)15-21(24)33)16-6-7-22(18(12-16)30(34)35)36-25-28-10-11-29(25)5/h6-7,10-12,23,31-32H,8-9,13-15H2,1-5H3