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

C22H41F3O6Si — CID 59916230

IUPAC2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C(O)[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=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/t14-,15+,16?,17?,18-/m0/s1
InChIKeyRJGKPSOTAUQYII-QNVOQPSNSA-N
MW486.64 g/mol
LogP4.84
Rot. Bonds9

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

2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 59916230) has the molecular formula C22H41F3O6Si and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID59916230
Molecular FormulaC22H41F3O6Si
Molecular Weight486.64 g/mol
Exact Mass486.26
IUPAC Name2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C(O)[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=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/t14-,15+,16?,17?,18-/m0/s1
InChIKeyRJGKPSOTAUQYII-QNVOQPSNSA-N
XLogP4.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-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-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 59916230) is 2-[(2S,4R,5R)-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-[(2S,4R,5R)-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-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is CO[C@@H]1C(O)[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-[(2S,4R,5R)-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-QNVOQPSNSA-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/t14-,15+,16?,17?,18-/m0/s1.
What are the key properties of 2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,4R,5R)-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-[(2S,4R,5R)-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 59916230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).