2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate

C21H32Br4O3Si — CID 133082102

IUPAC2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate
SMILESC[C@@H](CCC[C@@H](C(=O)OCC(Br)(Br)Br)c1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32Br4O3Si/c1-15(28-29(5,6)20(2,3)4)8-7-9-18(16-10-12-17(22)13-11-16)19(26)27-14-21(23,24)25/h10-13,15,18H,7-9,14H2,1-6H3/t15-,18+/m0/s1
InChIKeyOTSRIOIMRIBBIA-MAUKXSAKSA-N
MW680.19 g/mol
LogP8.49
Rot. Bonds9

About 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate

2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate (PubChem CID 133082102) has the molecular formula C21H32Br4O3Si and a molecular weight of 680.19 g/mol. Its IUPAC name is 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate.

Molecular Properties

Compound Name2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate
PubChem CID133082102
Molecular FormulaC21H32Br4O3Si
Molecular Weight680.19 g/mol
Exact Mass675.89
IUPAC Name2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate
SMILESC[C@@H](CCC[C@@H](C(=O)OCC(Br)(Br)Br)c1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32Br4O3Si/c1-15(28-29(5,6)20(2,3)4)8-7-9-18(16-10-12-17(22)13-11-16)19(26)27-14-21(23,24)25/h10-13,15,18H,7-9,14H2,1-6H3/t15-,18+/m0/s1
InChIKeyOTSRIOIMRIBBIA-MAUKXSAKSA-N
XLogP8.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.19
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The IUPAC name of 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate (CID 133082102) is 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate.
What is the SMILES notation for 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The canonical SMILES for 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate is C[C@@H](CCC[C@@H](C(=O)OCC(Br)(Br)Br)c1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The InChIKey is OTSRIOIMRIBBIA-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H32Br4O3Si/c1-15(28-29(5,6)20(2,3)4)8-7-9-18(16-10-12-17(22)13-11-16)19(26)27-14-21(23,24)25/h10-13,15,18H,7-9,14H2,1-6H3/t15-,18+/m0/s1.
What are the key properties of 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate?
2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate has a molecular weight of 680.19 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromoethyl (2R,6S)-2-(4-bromophenyl)-6-[tert-butyl(dimethyl)silyl]oxyheptanoate is sourced from PubChem (CID 133082102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).