tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane

C23H42O3Si — CID 10692050

IUPACtert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane
SMILESCCCCCC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C23H42O3Si/c1-7-8-9-10-11-13-16-20(26-27(5,6)22(2,3)4)21-19-24-23(25-21)17-14-12-15-18-23/h20-21H,7-10,12,14-19H2,1-6H3/t20-,21+/m0/s1
InChIKeyIKXKDJLSIMPUKL-LEWJYISDSA-N
MW394.67 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane

tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane (PubChem CID 10692050) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane
PubChem CID10692050
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Nametert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane
SMILESCCCCCC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C23H42O3Si/c1-7-8-9-10-11-13-16-20(26-27(5,6)22(2,3)4)21-19-24-23(25-21)17-14-12-15-18-23/h20-21H,7-10,12,14-19H2,1-6H3/t20-,21+/m0/s1
InChIKeyIKXKDJLSIMPUKL-LEWJYISDSA-N
XLogP6.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 71523919
[(3S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-yl] acetate
CID 102201982
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-1-yn-3-ol
CID 102201983
tert-butyl-[(1S)-1-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-ynoxy]-dimethylsilane
CID 134880352
tert-butyl-[2-[(4R,5S)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolan-4-yl]-2-methylpropoxy]-dimethylsilane
CID 135025224
tert-butyl-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-dimethylsilane
CID 10869844
1,4-Dioxaspiro[4.5]decane, 2-(trimethylsilyloxymethyl)-
CID 91696582
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-ynyl-trimethylsilane
CID 60090948
tert-butyl-[(1S)-1-[(4R,5R)-5-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-dimethylsilane
CID 158065927
tert-butyl-[(3S)-7-[(4R,5R)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yl]oxy-dimethylsilane
CID 169104129
tert-butyl-[7-[(4R,5R)-2,2-dimethyl-5-octyl-1,3-dioxolan-4-yl]hepta-4,6-diyn-3-yloxy]-dimethylsilane
CID 174054784
tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-ynoxy]-dimethylsilane
CID 10568023

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane (CID 10692050) is tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane is CCCCCC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane?
The InChIKey is IKXKDJLSIMPUKL-LEWJYISDSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-7-8-9-10-11-13-16-20(26-27(5,6)22(2,3)4)21-19-24-23(25-21)17-14-12-15-18-23/h20-21H,7-10,12,14-19H2,1-6H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane?
tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane has a molecular weight of 394.67 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]non-3-ynoxy]-dimethylsilane is sourced from PubChem (CID 10692050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).