tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane

C24H36O4Si — CID 100968651

IUPACtert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)C12OOC1(C#Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C24H36O4Si/c1-20(2,3)24-22(7,8)17-25-23(24,27-28-24)15-14-18-12-11-13-19(16-18)26-29(9,10)21(4,5)6/h11-13,16H,17H2,1-10H3
InChIKeyQOXXSLPPZAQEQW-UHFFFAOYSA-N
MW416.63 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane

tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane (PubChem CID 100968651) has the molecular formula C24H36O4Si and a molecular weight of 416.63 g/mol. Its IUPAC name is tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane
PubChem CID100968651
Molecular FormulaC24H36O4Si
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Nametert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane
SMILESCC(C)(C)C12OOC1(C#Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C
InChIInChI=1S/C24H36O4Si/c1-20(2,3)24-22(7,8)17-25-23(24,27-28-24)15-14-18-12-11-13-19(16-18)26-29(9,10)21(4,5)6/h11-13,16H,17H2,1-10H3
InChIKeyQOXXSLPPZAQEQW-UHFFFAOYSA-N
XLogP5.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)ethynyl]phenoxy]-dimethylsilane
CID 100968648
tert-butyl-dimethyl-[3-[2-(4-trimethylsilylphenyl)ethynyl]phenoxy]silane
CID 101415329
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
tert-butyl-dimethyl-[3-(1-methylcyclopropyl)phenoxy]silane
CID 140678448
tert-butyl-(3-iodophenoxy)-dimethylsilane
CID 2757280
tert-butyl-[3-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)phenoxy]-dimethylsilane
CID 54489705
[3-[4,4-dimethyl-5-(2-methylbutan-2-yl)-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]phenoxy]-ethyl-dimethylsilane
CID 59112833
(2,5-dioxopyrrolidin-1-yl) 11-[2-[1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-5-yl]-2-methylpropoxy]undecanoate
CID 20732909
sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate
CID 23692352
tert-butyl-[3-(1,3-dioxan-2-yl)phenoxy]-dimethylsilane
CID 11358363
cis-methyl (1R,2R)-1-acetamido-2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclopropane-1-carboxylate
CID 101270664
(Z)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enenitrile
CID 23439964

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane (CID 100968651) is tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane is CC(C)(C)C12OOC1(C#Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)OCC2(C)C.
What is the InChIKey of tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane?
The InChIKey is QOXXSLPPZAQEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4Si/c1-20(2,3)24-22(7,8)17-25-23(24,27-28-24)15-14-18-12-11-13-19(16-18)26-29(9,10)21(4,5)6/h11-13,16H,17H2,1-10H3.
What are the key properties of tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane?
tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane has a molecular weight of 416.63 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[2-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)ethynyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 100968651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).