2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate

C21H32BrCl3O3Si — CID 133082099

About 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate

2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate (PubChem CID 133082099) has the molecular formula C21H32BrCl3O3Si and a molecular weight of 546.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate
• PubChem CID: 133082099
• Molecular Formula: C21H32BrCl3O3Si
• Molecular Weight: 546.83 g/mol
• Exact Mass: 544.04
• IUPAC Name: 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate
• SMILES: C[C@@H](CC[C@H](C(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H32BrCl3O3Si/c1-15(13-28-29(5,6)20(2,3)4)7-12-18(16-8-10-17(22)11-9-16)19(26)27-14-21(23,24)25/h8-11,15,18H,7,12-14H2,1-6H3/t15-,18-/m0/s1
• InChIKey: AOJYXOVRJNHJBS-YJBOKZPZSA-N
• XLogP: 7.88
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate?

The IUPAC name of 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate (CID 133082099) is 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate.

What is the SMILES notation for 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate?

The canonical SMILES for 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate is C[C@@H](CC[C@H](C(=O)OCC(Cl)(Cl)Cl)c1ccc(Br)cc1)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate?

The InChIKey is AOJYXOVRJNHJBS-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H32BrCl3O3Si/c1-15(13-28-29(5,6)20(2,3)4)7-12-18(16-8-10-17(22)11-9-16)19(26)27-14-21(23,24)25/h8-11,15,18H,7,12-14H2,1-6H3/t15-,18-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate?

2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate has a molecular weight of 546.83 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (2S,5S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate is sourced from PubChem (CID 133082099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).