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

C22H30O3Si — CID 3065687

IUPAC2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(C4CCCCC4)(CO2)CO3)cc1
InChIInChI=1S/C22H30O3Si/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/h9-12,19H,4-8,15-17H2,1-3H3
InChIKeyYJVVJOQVKMBUMF-UHFFFAOYSA-N
MW370.57 g/mol
LogP4.67
Rot. Bonds2

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

2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane (PubChem CID 3065687) has the molecular formula C22H30O3Si and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
PubChem CID3065687
Molecular FormulaC22H30O3Si
Molecular Weight370.57 g/mol
Exact Mass370.20
IUPAC Name2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(C4CCCCC4)(CO2)CO3)cc1
InChIInChI=1S/C22H30O3Si/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/h9-12,19H,4-8,15-17H2,1-3H3
InChIKeyYJVVJOQVKMBUMF-UHFFFAOYSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 54.67
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'}

Analyze 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane (CID 3065687) is 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc(C23OCC(C4CCCCC4)(CO2)CO3)cc1.
What is the InChIKey of 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The InChIKey is YJVVJOQVKMBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3Si/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/h9-12,19H,4-8,15-17H2,1-3H3.
What are the key properties of 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane has a molecular weight of 370.57 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 3065687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).