dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

C31H33NO6 — CID 26314085

IUPACdibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)/C(=N/O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C31H33NO6/c1-3-21-14-16-24(17-15-21)26-27(29(33)37-19-22-10-6-4-7-11-22)25(32-36)18-31(2,35)28(26)30(34)38-20-23-12-8-5-9-13-23/h4-17,26-28,35-36H,3,18-20H2,1-2H3/b32-25+/t26-,27+,28-,31+/m0/s1
InChIKeyJDZWLJZLGGZOTN-NSGCBXAZSA-N
MW515.61 g/mol
LogP5.04
Rot. Bonds8

About dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate

dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (PubChem CID 26314085) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
PubChem CID26314085
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Namedibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
SMILESCCc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)/C(=N/O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C31H33NO6/c1-3-21-14-16-24(17-15-21)26-27(29(33)37-19-22-10-6-4-7-11-22)25(32-36)18-31(2,35)28(26)30(34)38-20-23-12-8-5-9-13-23/h4-17,26-28,35-36H,3,18-20H2,1-2H3/b32-25+/t26-,27+,28-,31+/m0/s1
InChIKeyJDZWLJZLGGZOTN-NSGCBXAZSA-N
XLogP5.04
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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,6E)-2-[4-(dimethylamino)phenyl]-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 98651848
dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
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
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
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
bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124719064
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 51688439

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate (CID 26314085) is dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is CCc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)/C(=N/O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
The InChIKey is JDZWLJZLGGZOTN-NSGCBXAZSA-N. The full InChI is InChI=1S/C31H33NO6/c1-3-21-14-16-24(17-15-21)26-27(29(33)37-19-22-10-6-4-7-11-22)25(32-36)18-31(2,35)28(26)30(34)38-20-23-12-8-5-9-13-23/h4-17,26-28,35-36H,3,18-20H2,1-2H3/b32-25+/t26-,27+,28-,31+/m0/s1.
What are the key properties of dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate?
dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate has a molecular weight of 515.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 26314085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).