(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one

C18H22O4S — CID 124720213

IUPAC(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
SMILESCSc1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]2C(C)=O)cc1
InChIInChI=1S/C18H22O4S/c1-10(19)15-14(21)9-18(3,22)17(11(2)20)16(15)12-5-7-13(23-4)8-6-12/h5-8,15-17,22H,9H2,1-4H3/t15-,16-,17+,18-/m1/s1
InChIKeyJVLMCWYSBJVUFE-ZJPYXAASSA-N
MW334.44 g/mol
LogP2.63
Rot. Bonds4

About (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one

(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one (PubChem CID 124720213) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
PubChem CID124720213
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
SMILESCSc1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]2C(C)=O)cc1
InChIInChI=1S/C18H22O4S/c1-10(19)15-14(21)9-18(3,22)17(11(2)20)16(15)12-5-7-13(23-4)8-6-12/h5-8,15-17,22H,9H2,1-4H3/t15-,16-,17+,18-/m1/s1
InChIKeyJVLMCWYSBJVUFE-ZJPYXAASSA-N
XLogP2.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one 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 (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one (CID 124720213) is (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one is CSc1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@@](C)(O)[C@H]2C(C)=O)cc1.
What is the InChIKey of (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one?
The InChIKey is JVLMCWYSBJVUFE-ZJPYXAASSA-N. The full InChI is InChI=1S/C18H22O4S/c1-10(19)15-14(21)9-18(3,22)17(11(2)20)16(15)12-5-7-13(23-4)8-6-12/h5-8,15-17,22H,9H2,1-4H3/t15-,16-,17+,18-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one?
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one has a molecular weight of 334.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one is sourced from PubChem (CID 124720213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).