diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

C21H30N2O6 — CID 98651848

IUPACdiethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H30N2O6/c1-6-28-19(24)17-15(22-27)12-21(3,26)18(20(25)29-7-2)16(17)13-8-10-14(11-9-13)23(4)5/h8-11,16-18,26-27H,6-7,12H2,1-5H3/b22-15+/t16-,17-,18+,21-/m1/s1
InChIKeyDGWIJMWFTDFEFR-SDAKVJOXSA-N
MW406.48 g/mol
LogP2.18
Rot. Bonds6

About diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (PubChem CID 98651848) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
PubChem CID98651848
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namediethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H30N2O6/c1-6-28-19(24)17-15(22-27)12-21(3,26)18(20(25)29-7-2)16(17)13-8-10-14(11-9-13)23(4)5/h8-11,16-18,26-27H,6-7,12H2,1-5H3/b22-15+/t16-,17-,18+,21-/m1/s1
InChIKeyDGWIJMWFTDFEFR-SDAKVJOXSA-N
XLogP2.18
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
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
dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 26314085
bis(prop-2-enyl) 2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 73325278
bis(prop-2-enyl) (1R,2S,3S,4R,6E)-2-(4-bromophenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 51708653
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (2S,3R,5R,6R)-4-[4-(dimethylamino)phenyl]-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 27276889
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,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (CID 98651848) is diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1/C(=N/O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is DGWIJMWFTDFEFR-SDAKVJOXSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-6-28-19(24)17-15(22-27)12-21(3,26)18(20(25)29-7-2)16(17)13-8-10-14(11-9-13)23(4)5/h8-11,16-18,26-27H,6-7,12H2,1-5H3/b22-15+/t16-,17-,18+,21-/m1/s1.
What are the key properties of diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R,4R,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).