methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate

C22H24N2O5 — CID 98589028

IUPACmethyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2O)C[C@](C)(O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-22(28)12-16(14-8-4-3-5-9-14)19(21(27)29-2)17(13-22)23-24-20(26)15-10-6-7-11-18(15)25/h3-11,16,19,25,28H,12-13H2,1-2H3,(H,24,26)/b23-17-/t16-,19-,22+/m0/s1
InChIKeyJPQOGYMVEBZUHB-ADZDDSBXSA-N
MW396.44 g/mol
LogP2.60
Rot. Bonds4

About methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate

methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate (PubChem CID 98589028) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
PubChem CID98589028
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2O)C[C@](C)(O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O5/c1-22(28)12-16(14-8-4-3-5-9-14)19(21(27)29-2)17(13-22)23-24-20(26)15-10-6-7-11-18(15)25/h3-11,16,19,25,28H,12-13H2,1-2H3,(H,24,26)/b23-17-/t16-,19-,22+/m0/s1
InChIKeyJPQOGYMVEBZUHB-ADZDDSBXSA-N
XLogP2.60
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 71830963
methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98084528
2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98761619
2-hydroxy-N-[[(2S)-2-methylcyclohexylidene]amino]benzamide
CID 129360183
2-hydroxy-N-[[4-[(2-hydroxybenzoyl)hydrazinylidene]cyclohexylidene]amino]benzamide
CID 4240118
dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 51688439
dimethyl (1S,2R,3R,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 98742982
N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-hydroxybenzamide
CID 5183767
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate (CID 98589028) is methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2O)C[C@](C)(O)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate?
The InChIKey is JPQOGYMVEBZUHB-ADZDDSBXSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(28)12-16(14-8-4-3-5-9-14)19(21(27)29-2)17(13-22)23-24-20(26)15-10-6-7-11-18(15)25/h3-11,16,19,25,28H,12-13H2,1-2H3,(H,24,26)/b23-17-/t16-,19-,22+/m0/s1.
What are the key properties of methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate?
methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2Z,4R,6R)-4-hydroxy-2-[(2-hydroxybenzoyl)hydrazinylidene]-4-methyl-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 98589028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).