ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate

C30H39N3O9S — CID 100810218

IUPACditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39N3O9S/c1-18-12-14-21(15-13-18)43(39,40)32-31-22-17-30(8,36)25(27(35)42-29(5,6)7)23(24(22)26(34)41-28(2,3)4)19-10-9-11-20(16-19)33(37)38/h9-16,23-25,32,36H,17H2,1-8H3/b31-22-/t23-,24+,25-,30-/m0/s1
InChIKeyDOXZXPPIXLMYEL-ISFVAONFSA-N
MW617.72 g/mol
LogP4.39
Rot. Bonds7

About ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate

ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 100810218) has the molecular formula C30H39N3O9S and a molecular weight of 617.72 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
PubChem CID100810218
Molecular FormulaC30H39N3O9S
Molecular Weight617.72 g/mol
Exact Mass617.24
IUPAC Nameditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39N3O9S/c1-18-12-14-21(15-13-18)43(39,40)32-31-22-17-30(8,36)25(27(35)42-29(5,6)7)23(24(22)26(34)41-28(2,3)4)19-10-9-11-20(16-19)33(37)38/h9-16,23-25,32,36H,17H2,1-8H3/b31-22-/t23-,24+,25-,30-/m0/s1
InChIKeyDOXZXPPIXLMYEL-ISFVAONFSA-N
XLogP4.39
TPSA174.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 98081159
dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 16766012
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 93234677
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 51667001
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
CID 134954132
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate (CID 100810218) is ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate is Cc1ccc(S(=O)(=O)N/N=C2/C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is DOXZXPPIXLMYEL-ISFVAONFSA-N. The full InChI is InChI=1S/C30H39N3O9S/c1-18-12-14-21(15-13-18)43(39,40)32-31-22-17-30(8,36)25(27(35)42-29(5,6)7)23(24(22)26(34)41-28(2,3)4)19-10-9-11-20(16-19)33(37)38/h9-16,23-25,32,36H,17H2,1-8H3/b31-22-/t23-,24+,25-,30-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate?
ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 617.72 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 100810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).