2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

C27H49BrO3Si2 — CID 171078028

IUPAC2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OCC[Si](C)(C)C)c1ccc(Br)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49BrO3Si2/c1-25(2,3)33(10,11)31-21-26(4,5)17-12-18-27(6,22-13-15-23(28)16-14-22)24(29)30-19-20-32(7,8)9/h13-16H,12,17-21H2,1-11H3
InChIKeyJUHONASCOQXHRM-UHFFFAOYSA-N
MW557.76 g/mol
LogP8.81
Rot. Bonds12

About 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (PubChem CID 171078028) has the molecular formula C27H49BrO3Si2 and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
PubChem CID171078028
Molecular FormulaC27H49BrO3Si2
Molecular Weight557.76 g/mol
Exact Mass556.24
IUPAC Name2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OCC[Si](C)(C)C)c1ccc(Br)cc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H49BrO3Si2/c1-25(2,3)33(10,11)31-21-26(4,5)17-12-18-27(6,22-13-15-23(28)16-14-22)24(29)30-19-20-32(7,8)9/h13-16H,12,17-21H2,1-11H3
InChIKeyJUHONASCOQXHRM-UHFFFAOYSA-N
XLogP8.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The IUPAC name of 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (CID 171078028) is 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The canonical SMILES for 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is CC(C)(CCCC(C)(C(=O)OCC[Si](C)(C)C)c1ccc(Br)cc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The InChIKey is JUHONASCOQXHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49BrO3Si2/c1-25(2,3)33(10,11)31-21-26(4,5)17-12-18-27(6,22-13-15-23(28)16-14-22)24(29)30-19-20-32(7,8)9/h13-16H,12,17-21H2,1-11H3.
What are the key properties of 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate has a molecular weight of 557.76 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171078028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).