(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

C19H24O4 — CID 124711480

IUPAC(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCc1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3/t16-,17-,18-,19+/m1/s1
InChIKeyKRBJNKWHYJLNPB-MKXGPGLRSA-N
MW316.40 g/mol
LogP2.47
Rot. Bonds4

About (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one

(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 124711480) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID124711480
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCc1ccc([C@@H]2[C@H](C(C)=O)C(=O)C[C@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3/t16-,17-,18-,19+/m1/s1
InChIKeyKRBJNKWHYJLNPB-MKXGPGLRSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237
bis(prop-2-enyl) (1S,2R,3S,4S)-2-(4-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124719064
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
CID 92640681
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
CID 6581825
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1R,2S,3S,4S)-4-hydroxy-4-methyl-2-(4-methylsulfanylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7242599

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 124711480) is (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is CCc1ccc([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,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is KRBJNKWHYJLNPB-MKXGPGLRSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-13-6-8-14(9-7-13)17-16(11(2)20)15(22)10-19(4,23)18(17)12(3)21/h6-9,16-18,23H,5,10H2,1-4H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 316.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 124711480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).