2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate

C20H35F3O3Si — CID 101441844

IUPAC2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)[Si](O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C20H35F3O3Si/c1-13(2)27(14(3)4,15(5)6)26-19-10-8-7-9-16(19)11-17(19)18(24)25-12-20(21,22)23/h13-17H,7-12H2,1-6H3/t16-,17-,19+/m0/s1
InChIKeyJOLMAKMXLOOIIS-JENIJYKNSA-N
MW408.58 g/mol
LogP6.23
Rot. Bonds7

About 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate

2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate (PubChem CID 101441844) has the molecular formula C20H35F3O3Si and a molecular weight of 408.58 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
PubChem CID101441844
Molecular FormulaC20H35F3O3Si
Molecular Weight408.58 g/mol
Exact Mass408.23
IUPAC Name2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)[Si](O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C20H35F3O3Si/c1-13(2)27(14(3)4,15(5)6)26-19-10-8-7-9-16(19)11-17(19)18(24)25-12-20(21,22)23/h13-17H,7-12H2,1-6H3/t16-,17-,19+/m0/s1
InChIKeyJOLMAKMXLOOIIS-JENIJYKNSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 11259427
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 12149881
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 12177258
2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
CID 24744873
2,2,2-trifluoroethyl (1S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101145135
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
CID 101338554
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[4.2.0]octane-7-carboxylate
CID 101371468
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxybicyclo[6.2.0]decane-9-carboxylate
CID 101371471
2,2,2-trifluoroethyl (1R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
CID 101441846
2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 101441847
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918586
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[6.2.0]decane-9-carboxylate
CID 134918667

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate (CID 101441844) is 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate is CC(C)[Si](O[C@]12CCCC[C@H]1C[C@H]2C(=O)OCC(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is JOLMAKMXLOOIIS-JENIJYKNSA-N. The full InChI is InChI=1S/C20H35F3O3Si/c1-13(2)27(14(3)4,15(5)6)26-19-10-8-7-9-16(19)11-17(19)18(24)25-12-20(21,22)23/h13-17H,7-12H2,1-6H3/t16-,17-,19+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate?
2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 408.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1S,6R,7R)-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 101441844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).