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

C17H19FO4 — CID 1356402

IUPAC(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H19FO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(18)7-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyMUXOLZVGXFGWAU-YVSFHVDLSA-N
MW306.33 g/mol
LogP2.04
Rot. Bonds3

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

(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 1356402) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID1356402
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H19FO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(18)7-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyMUXOLZVGXFGWAU-YVSFHVDLSA-N
XLogP2.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.04
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

(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
bis(2-methylpropyl) (1R,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7408058
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 99736150
(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 92640686
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237
1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1414792
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
1-[4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 42647419
diethyl (1R,2R,3S,4S)-4-hydroxy-2-(3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7098752

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 1356402) is (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is MUXOLZVGXFGWAU-YVSFHVDLSA-N. The full InChI is InChI=1S/C17H19FO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(18)7-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 306.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 1356402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).