tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane

C26H40O3SSi — CID 15547437

IUPACtert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane
SMILESCCOc1c(C2=C(C(C)(C)C)C(C)(C)CO2)sc2ccc(O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C26H40O3SSi/c1-12-27-20-18-15-17(29-31(10,11)25(5,6)7)13-14-19(18)30-22(20)21-23(24(2,3)4)26(8,9)16-28-21/h13-15H,12,16H2,1-11H3
InChIKeyBTDAVIYGRPMDCC-UHFFFAOYSA-N
MW460.76 g/mol
LogP8.50
Rot. Bonds5

About tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane

tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane (PubChem CID 15547437) has the molecular formula C26H40O3SSi and a molecular weight of 460.76 g/mol. Its IUPAC name is tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane
PubChem CID15547437
Molecular FormulaC26H40O3SSi
Molecular Weight460.76 g/mol
Exact Mass460.25
IUPAC Nametert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane
SMILESCCOc1c(C2=C(C(C)(C)C)C(C)(C)CO2)sc2ccc(O[Si](C)(C)C(C)(C)C)cc12
InChIInChI=1S/C26H40O3SSi/c1-12-27-20-18-15-17(29-31(10,11)25(5,6)7)13-14-19(18)30-22(20)21-23(24(2,3)4)26(8,9)16-28-21/h13-15H,12,16H2,1-11H3
InChIKeyBTDAVIYGRPMDCC-UHFFFAOYSA-N
XLogP8.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane (CID 15547437) is tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane is CCOc1c(C2=C(C(C)(C)C)C(C)(C)CO2)sc2ccc(O[Si](C)(C)C(C)(C)C)cc12.
What is the InChIKey of tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane?
The InChIKey is BTDAVIYGRPMDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3SSi/c1-12-27-20-18-15-17(29-31(10,11)25(5,6)7)13-14-19(18)30-22(20)21-23(24(2,3)4)26(8,9)16-28-21/h13-15H,12,16H2,1-11H3.
What are the key properties of tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane?
tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane has a molecular weight of 460.76 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(4-tert-butyl-3,3-dimethyl-2H-furan-5-yl)-3-ethoxy-1-benzothiophen-5-yl]oxy]-dimethylsilane is sourced from PubChem (CID 15547437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).