diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate

C26H30O7 — CID 3049329

IUPACdiethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H30O7/c1-4-31-24(28)22-20(27)15-26(3,30)23(25(29)32-5-2)21(22)18-11-13-19(14-12-18)33-16-17-9-7-6-8-10-17/h6-14,21-23,30H,4-5,15-16H2,1-3H3
InChIKeyOJSVJSVBTNXCCH-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.43
Rot. Bonds8

About diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 3049329) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID3049329
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Namediethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H30O7/c1-4-31-24(28)22-20(27)15-26(3,30)23(25(29)32-5-2)21(22)18-11-13-19(14-12-18)33-16-17-9-7-6-8-10-17/h6-14,21-23,30H,4-5,15-16H2,1-3H3
InChIKeyOJSVJSVBTNXCCH-UHFFFAOYSA-N
XLogP3.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate (CID 3049329) is diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is OJSVJSVBTNXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-4-31-24(28)22-20(27)15-26(3,30)23(25(29)32-5-2)21(22)18-11-13-19(14-12-18)33-16-17-9-7-6-8-10-17/h6-14,21-23,30H,4-5,15-16H2,1-3H3.
What are the key properties of diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3049329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).