[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate

C21H44O3Si — CID 11417434

IUPAC[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)C[C@@H](COC(=O)C(C)(C)C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si/c1-12-16(3)14-17(15-23-19(22)20(4,5)6)18(13-2)24-25(10,11)21(7,8)9/h16-18H,12-15H2,1-11H3/t16-,17-,18+/m0/s1
InChIKeyYXSZBLKCVPREDX-OKZBNKHCSA-N
MW372.67 g/mol
LogP6.43
Rot. Bonds9

About [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate

[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate (PubChem CID 11417434) has the molecular formula C21H44O3Si and a molecular weight of 372.67 g/mol. Its IUPAC name is [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
PubChem CID11417434
Molecular FormulaC21H44O3Si
Molecular Weight372.67 g/mol
Exact Mass372.31
IUPAC Name[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate
SMILESCC[C@H](C)C[C@@H](COC(=O)C(C)(C)C)[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si/c1-12-16(3)14-17(15-23-19(22)20(4,5)6)18(13-2)24-25(10,11)21(7,8)9/h16-18H,12-15H2,1-11H3/t16-,17-,18+/m0/s1
InChIKeyYXSZBLKCVPREDX-OKZBNKHCSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

dimethyl 2-[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl]propanedioate
CID 11235051
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
CID 11494160
[2-amino-3-[tert-butyl(dimethyl)silyl]oxybutyl] 2-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanoate
CID 176884346
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
CID 10766407
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate (CID 11417434) is [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate is CC[C@H](C)C[C@@H](COC(=O)C(C)(C)C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate?
The InChIKey is YXSZBLKCVPREDX-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H44O3Si/c1-12-16(3)14-17(15-23-19(22)20(4,5)6)18(13-2)24-25(10,11)21(7,8)9/h16-18H,12-15H2,1-11H3/t16-,17-,18+/m0/s1.
What are the key properties of [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate?
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate has a molecular weight of 372.67 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11417434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).