trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

C22H24O3Si — CID 3065697

IUPACtrimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1
InChIInChI=1S/C22H24O3Si/c1-26(2,3)14-13-18-9-11-20(12-10-18)22-23-15-21(16-24-22,17-25-22)19-7-5-4-6-8-19/h4-12H,15-17H2,1-3H3
InChIKeyJSNBTMHWILMVDE-UHFFFAOYSA-N
MW364.52 g/mol
LogP4.04
Rot. Bonds2

About trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (PubChem CID 3065697) has the molecular formula C22H24O3Si and a molecular weight of 364.52 g/mol. Its IUPAC name is trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
PubChem CID3065697
Molecular FormulaC22H24O3Si
Molecular Weight364.52 g/mol
Exact Mass364.15
IUPAC Nametrimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1
InChIInChI=1S/C22H24O3Si/c1-26(2,3)14-13-18-9-11-20(12-10-18)22-23-15-21(16-24-22,17-25-22)19-7-5-4-6-8-19/h4-12H,15-17H2,1-3H3
InChIKeyJSNBTMHWILMVDE-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (CID 3065697) is trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is C[Si](C)(C)C#Cc1ccc(C23OCC(c4ccccc4)(CO2)CO3)cc1.
What is the InChIKey of trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The InChIKey is JSNBTMHWILMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3Si/c1-26(2,3)14-13-18-9-11-20(12-10-18)22-23-15-21(16-24-22,17-25-22)19-7-5-4-6-8-19/h4-12H,15-17H2,1-3H3.
What are the key properties of trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane has a molecular weight of 364.52 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-(4-phenyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is sourced from PubChem (CID 3065697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).