diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate

C17H22O6S — CID 71779224

IUPACdiethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccsc1
InChIInChI=1S/C17H22O6S/c1-4-22-15(19)13-11(18)8-17(3,21)14(16(20)23-5-2)12(13)10-6-7-24-9-10/h6-7,9,12-14,21H,4-5,8H2,1-3H3
InChIKeyGWLPVDHIZACNEG-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.91
Rot. Bonds5

About diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate (PubChem CID 71779224) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate
PubChem CID71779224
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Namediethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccsc1
InChIInChI=1S/C17H22O6S/c1-4-22-15(19)13-11(18)8-17(3,21)14(16(20)23-5-2)12(13)10-6-7-24-9-10/h6-7,9,12-14,21H,4-5,8H2,1-3H3
InChIKeyGWLPVDHIZACNEG-UHFFFAOYSA-N
XLogP1.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.91
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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Related Compounds

diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 99719546
diethyl (1R,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242599
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 99735408
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate (CID 71779224) is diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccsc1.
What is the InChIKey of diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate?
The InChIKey is GWLPVDHIZACNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6S/c1-4-22-15(19)13-11(18)8-17(3,21)14(16(20)23-5-2)12(13)10-6-7-24-9-10/h6-7,9,12-14,21H,4-5,8H2,1-3H3.
What are the key properties of diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-4-methyl-6-oxo-2-thiophen-3-ylcyclohexane-1,3-dicarboxylate has a molecular weight of 354.42 g/mol, XLogP of 1.91, 5 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-thiophen-3-ylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 71779224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).