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

C18H22O6S — CID 4154306

IUPACdimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(SC)cc1
InChIInChI=1S/C18H22O6S/c1-18(22)9-12(19)14(16(20)23-2)13(15(18)17(21)24-3)10-5-7-11(25-4)8-6-10/h5-8,13-15,22H,9H2,1-4H3
InChIKeyFMQSMLOXIIOWID-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.79
Rot. Bonds4

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

dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 4154306) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID4154306
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namedimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(SC)cc1
InChIInChI=1S/C18H22O6S/c1-18(22)9-12(19)14(16(20)23-2)13(15(18)17(21)24-3)10-5-7-11(25-4)8-6-10/h5-8,13-15,22H,9H2,1-4H3
InChIKeyFMQSMLOXIIOWID-UHFFFAOYSA-N
XLogP1.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.79
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 dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 4154306) is dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(SC)cc1.
What is the InChIKey of dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is FMQSMLOXIIOWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-18(22)9-12(19)14(16(20)23-2)13(15(18)17(21)24-3)10-5-7-11(25-4)8-6-10/h5-8,13-15,22H,9H2,1-4H3.
What are the key properties of dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 366.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 4154306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).