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

C17H19BrO4 — CID 51707689

IUPAC(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyRAHYDEYNMNOBFR-NCOADZHNSA-N
MW367.24 g/mol
LogP2.67
Rot. Bonds3

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

(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 51707689) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID51707689
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Name(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H19BrO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyRAHYDEYNMNOBFR-NCOADZHNSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.67
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,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
(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,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124711480
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 92640686
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444
(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124718743
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
CID 92640681
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 51707689) is (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is RAHYDEYNMNOBFR-NCOADZHNSA-N. The full InChI is InChI=1S/C17H19BrO4/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(18)7-5-11/h4-7,14-16,22H,8H2,1-3H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 367.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 51707689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).