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

C27H34N2O7S — CID 26433328

IUPACdiethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N\NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H34N2O7S/c1-6-35-25(30)23-21(28-29-37(33,34)20-14-10-18(4)11-15-20)16-27(5,32)24(26(31)36-7-2)22(23)19-12-8-17(3)9-13-19/h8-15,22-24,29,32H,6-7,16H2,1-5H3/b28-21-/t22-,23+,24-,27-/m0/s1
InChIKeyMMSXINWXYSMOQB-HRHXUPESSA-N
MW530.64 g/mol
LogP3.23
Rot. Bonds8

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

diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate (PubChem CID 26433328) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
PubChem CID26433328
Molecular FormulaC27H34N2O7S
Molecular Weight530.64 g/mol
Exact Mass530.21
IUPAC Namediethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N\NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C27H34N2O7S/c1-6-35-25(30)23-21(28-29-37(33,34)20-14-10-18(4)11-15-20)16-27(5,32)24(26(31)36-7-2)22(23)19-12-8-17(3)9-13-19/h8-15,22-24,29,32H,6-7,16H2,1-5H3/b28-21-/t22-,23+,24-,27-/m0/s1
InChIKeyMMSXINWXYSMOQB-HRHXUPESSA-N
XLogP3.23
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate with MolForge

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Related Compounds

dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 16766012
ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 98081159
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651848
ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
CID 100810218
diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 660852
diethyl (1S,2R,3R,4R,6E)-2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651869
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate (CID 26433328) is diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1/C(=N\NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1.
What is the InChIKey of diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate?
The InChIKey is MMSXINWXYSMOQB-HRHXUPESSA-N. The full InChI is InChI=1S/C27H34N2O7S/c1-6-35-25(30)23-21(28-29-37(33,34)20-14-10-18(4)11-15-20)16-27(5,32)24(26(31)36-7-2)22(23)19-12-8-17(3)9-13-19/h8-15,22-24,29,32H,6-7,16H2,1-5H3/b28-21-/t22-,23+,24-,27-/m0/s1.
What are the key properties of diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate?
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate has a molecular weight of 530.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 26433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).