2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate

C22H41F3O6Si — CID 22889250

About 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 22889250) has the molecular formula C22H41F3O6Si and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 22889250
• Molecular Formula: C22H41F3O6Si
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.26
• IUPAC Name: 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• SMILES: COC1C(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)OC(CCOC(=O)C(C)(C)C)C1O
• InChI: InChI=1S/C22H41F3O6Si/c1-20(2,3)19(27)29-13-12-14-17(26)18(28-7)15(30-14)10-11-16(22(23,24)25)31-32(8,9)21(4,5)6/h14-18,26H,10-13H2,1-9H3
• InChIKey: RJGKPSOTAUQYII-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 22889250) is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is COC1C(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)OC(CCOC(=O)C(C)(C)C)C1O.

What is the InChIKey of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is RJGKPSOTAUQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O6Si/c1-20(2,3)19(27)29-13-12-14-17(26)18(28-7)15(30-14)10-11-16(22(23,24)25)31-32(8,9)21(4,5)6/h14-18,26H,10-13H2,1-9H3.

What are the key properties of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 486.64 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).