methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate

C22H24N2O4 — CID 98084528

IUPACmethyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-22(27)13-17(15-9-5-3-6-10-15)19(21(26)28-2)18(14-22)23-24-20(25)16-11-7-4-8-12-16/h3-12,17,19,27H,13-14H2,1-2H3,(H,24,25)/b23-18-/t17-,19-,22+/m0/s1
InChIKeyUXDWCDGUZQAGFL-YCNGUUAMSA-N
MW380.44 g/mol
LogP2.89
Rot. Bonds4

About methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate

methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate (PubChem CID 98084528) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
PubChem CID98084528
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-22(27)13-17(15-9-5-3-6-10-15)19(21(26)28-2)18(14-22)23-24-20(25)16-11-7-4-8-12-16/h3-12,17,19,27H,13-14H2,1-2H3,(H,24,25)/b23-18-/t17-,19-,22+/m0/s1
InChIKeyUXDWCDGUZQAGFL-YCNGUUAMSA-N
XLogP2.89
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate (CID 98084528) is methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1/C(=N\NC(=O)c2ccccc2)C[C@](C)(O)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
The InChIKey is UXDWCDGUZQAGFL-YCNGUUAMSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(27)13-17(15-9-5-3-6-10-15)19(21(26)28-2)18(14-22)23-24-20(25)16-11-7-4-8-12-16/h3-12,17,19,27H,13-14H2,1-2H3,(H,24,25)/b23-18-/t17-,19-,22+/m0/s1.
What are the key properties of methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate?
methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2Z,4R,6R)-2-(benzoylhydrazinylidene)-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 98084528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).