dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate

C23H26N2O5 — CID 51688439

IUPACdimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-23(28)14-17(25-24-16-12-8-5-9-13-16)19(21(26)29-2)18(20(23)22(27)30-3)15-10-6-4-7-11-15/h4-13,18-20,24,28H,14H2,1-3H3/b25-17-/t18-,19-,20+,23-/m0/s1
InChIKeyFNQSYUISCOHNER-REABBXRWSA-N
MW410.47 g/mol
LogP2.97
Rot. Bonds5

About dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate

dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate (PubChem CID 51688439) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
PubChem CID51688439
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-23(28)14-17(25-24-16-12-8-5-9-13-16)19(21(26)29-2)18(20(23)22(27)30-3)15-10-6-4-7-11-15/h4-13,18-20,24,28H,14H2,1-3H3/b25-17-/t18-,19-,20+,23-/m0/s1
InChIKeyFNQSYUISCOHNER-REABBXRWSA-N
XLogP2.97
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate (CID 51688439) is dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1/C(=N\Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate?
The InChIKey is FNQSYUISCOHNER-REABBXRWSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-23(28)14-17(25-24-16-12-8-5-9-13-16)19(21(26)29-2)18(20(23)22(27)30-3)15-10-6-4-7-11-15/h4-13,18-20,24,28H,14H2,1-3H3/b25-17-/t18-,19-,20+,23-/m0/s1.
What are the key properties of dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate?
dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 51688439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).