[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate

C26H31BrO3 — CID 25150374

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate (PubChem CID 25150374) has the molecular formula C26H31BrO3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate
• PubChem CID: 25150374
• Molecular Formula: C26H31BrO3
• Molecular Weight: 471.44 g/mol
• Exact Mass: 470.15
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](Cc1ccc(Br)cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C26H31BrO3/c1-17(2)22-14-9-18(3)15-24(22)30-26(29)23(16-19-10-12-21(27)13-11-19)25(28)20-7-5-4-6-8-20/h4-8,10-13,17-18,22-24H,9,14-16H2,1-3H3/t18-,22+,23+,24-/m1/s1
• InChIKey: YCOKNYYAZLAHLS-IBURTVSXSA-N
• XLogP: 6.49
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate (CID 25150374) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](Cc1ccc(Br)cc1)C(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate?

The InChIKey is YCOKNYYAZLAHLS-IBURTVSXSA-N. The full InChI is InChI=1S/C26H31BrO3/c1-17(2)22-14-9-18(3)15-24(22)30-26(29)23(16-19-10-12-21(27)13-11-19)25(28)20-7-5-4-6-8-20/h4-8,10-13,17-18,22-24H,9,14-16H2,1-3H3/t18-,22+,23+,24-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate has a molecular weight of 471.44 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[(4-bromophenyl)methyl]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 25150374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).