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

C27H23BrO4 — CID 124718743

IUPAC(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESC[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H23BrO4/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,32H,16H2,1H3/t22-,23-,24-,27-/m0/s1
InChIKeyDOMKDVRQFVLOLZ-TTZMFTMZSA-N
MW491.38 g/mol
LogP5.25
Rot. Bonds5

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

(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 124718743) has the molecular formula C27H23BrO4 and a molecular weight of 491.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID124718743
Molecular FormulaC27H23BrO4
Molecular Weight491.38 g/mol
Exact Mass490.08
IUPAC Name(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESC[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H23BrO4/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,32H,16H2,1H3/t22-,23-,24-,27-/m0/s1
InChIKeyDOMKDVRQFVLOLZ-TTZMFTMZSA-N
XLogP5.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one with MolForge

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Related Compounds

(2S,3S,4S,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 124756410
(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 98124957
(2R,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 98124958
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 4139170
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233423
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
2-(4-bromophenyl)-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233424
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
[3-(4-bromophenyl)-2,2-difluorocyclopropyl]-phenylmethanone
CID 102108070
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 124718743) is (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one is C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is DOMKDVRQFVLOLZ-TTZMFTMZSA-N. The full InChI is InChI=1S/C27H23BrO4/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,32H,16H2,1H3/t22-,23-,24-,27-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 491.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 124718743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).