diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

C20H26O6S — CID 2940153

IUPACdiethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(SC)cc1
InChIInChI=1S/C20H26O6S/c1-5-25-18(22)16-14(21)11-20(3,24)17(19(23)26-6-2)15(16)12-7-9-13(27-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3
InChIKeyLYAQGMNUNZHKRV-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.57
Rot. Bonds6

About diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2940153) has the molecular formula C20H26O6S and a molecular weight of 394.49 g/mol. Its IUPAC name is diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2940153
Molecular FormulaC20H26O6S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC Namediethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(SC)cc1
InChIInChI=1S/C20H26O6S/c1-5-25-18(22)16-14(21)11-20(3,24)17(19(23)26-6-2)15(16)12-7-9-13(27-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3
InChIKeyLYAQGMNUNZHKRV-UHFFFAOYSA-N
XLogP2.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 2940153) is diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(SC)cc1.
What is the InChIKey of diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is LYAQGMNUNZHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S/c1-5-25-18(22)16-14(21)11-20(3,24)17(19(23)26-6-2)15(16)12-7-9-13(27-4)10-8-12/h7-10,15-17,24H,5-6,11H2,1-4H3.
What are the key properties of diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.57, 6 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-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2940153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).