tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane

C26H44O3Si2 — CID 11812563

IUPACtert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1C#CC2(O[Si](C)(C)C(C)(C)C)CC=C(CC2)COCC#CC1
InChIInChI=1S/C26H44O3Si2/c1-24(2,3)30(7,8)28-23-13-11-12-20-27-21-22-14-17-26(18-15-22,19-16-23)29-31(9,10)25(4,5)6/h14,23H,13,15,17-18,20-21H2,1-10H3
InChIKeyVBNFCEFAUKYOKI-UHFFFAOYSA-N
MW460.81 g/mol
LogP6.67
Rot. Bonds4

About tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane

tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane (PubChem CID 11812563) has the molecular formula C26H44O3Si2 and a molecular weight of 460.81 g/mol. Its IUPAC name is tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane
PubChem CID11812563
Molecular FormulaC26H44O3Si2
Molecular Weight460.81 g/mol
Exact Mass460.28
IUPAC Nametert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1C#CC2(O[Si](C)(C)C(C)(C)C)CC=C(CC2)COCC#CC1
InChIInChI=1S/C26H44O3Si2/c1-24(2,3)30(7,8)28-23-13-11-12-20-27-21-22-14-17-26(18-15-22,19-16-23)29-31(9,10)25(4,5)6/h14,23H,13,15,17-18,20-21H2,1-10H3
InChIKeyVBNFCEFAUKYOKI-UHFFFAOYSA-N
XLogP6.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S,7aR)-7a-methyl-5-prop-2-ynoxy-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 132938706

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane (CID 11812563) is tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC1C#CC2(O[Si](C)(C)C(C)(C)C)CC=C(CC2)COCC#CC1.
What is the InChIKey of tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane?
The InChIKey is VBNFCEFAUKYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3Si2/c1-24(2,3)30(7,8)28-23-13-11-12-20-27-21-22-14-17-26(18-15-22,19-16-23)29-31(9,10)25(4,5)6/h14,23H,13,15,17-18,20-21H2,1-10H3.
What are the key properties of tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane?
tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane has a molecular weight of 460.81 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[8-[tert-butyl(dimethyl)silyl]oxy-3-oxabicyclo[9.2.2]pentadec-1(13)-en-5,9-diyn-11-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11812563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).