[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane

C15H27BrO3Si — CID 101161098

IUPAC[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H27BrO3Si/c1-14(2,3)20(6,7)19-12(9-8-10-16)13-11-17-15(4,5)18-13/h12-13H,9,11H2,1-7H3/t12-,13+/m0/s1
InChIKeyAAYIFQLLWIXFMD-QWHCGFSZSA-N
MW363.37 g/mol
LogP4.27
Rot. Bonds4

About [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane

[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane (PubChem CID 101161098) has the molecular formula C15H27BrO3Si and a molecular weight of 363.37 g/mol. Its IUPAC name is [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
PubChem CID101161098
Molecular FormulaC15H27BrO3Si
Molecular Weight363.37 g/mol
Exact Mass362.09
IUPAC Name[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
SMILESCC1(C)OC[C@H]([C@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H27BrO3Si/c1-14(2,3)20(6,7)19-12(9-8-10-16)13-11-17-15(4,5)18-13/h12-13H,9,11H2,1-7H3/t12-,13+/m0/s1
InChIKeyAAYIFQLLWIXFMD-QWHCGFSZSA-N
XLogP4.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 56589789
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-trimethylsilylbut-3-ynyl] 2,2-dimethylpropanoate
CID 24786473
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 10672385
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-en-1-ol
CID 71523826
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
(1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-amine
CID 16655821
(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpentanal
CID 25140688
tert-butyl-[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-dimethylsilane
CID 11442711
(5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11624065
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 174046507

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane (CID 101161098) is [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane is CC1(C)OC[C@H]([C@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane?
The InChIKey is AAYIFQLLWIXFMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27BrO3Si/c1-14(2,3)20(6,7)19-12(9-8-10-16)13-11-17-15(4,5)18-13/h12-13H,9,11H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane?
[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane has a molecular weight of 363.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101161098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).