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

C23H43F3O6Si — CID 22889251

IUPAC2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC1C(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)OC(CCOC(=O)C(C)(C)C)C1CO
InChIInChI=1S/C23H43F3O6Si/c1-21(2,3)20(28)30-13-12-16-15(14-27)19(29-7)17(31-16)10-11-18(23(24,25)26)32-33(8,9)22(4,5)6/h15-19,27H,10-14H2,1-9H3
InChIKeyWWQBLJSXGPOCFW-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.09
Rot. Bonds10

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

2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 22889251) has the molecular formula C23H43F3O6Si and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID22889251
Molecular FormulaC23H43F3O6Si
Molecular Weight500.67 g/mol
Exact Mass500.28
IUPAC Name2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCOC1C(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)OC(CCOC(=O)C(C)(C)C)C1CO
InChIInChI=1S/C23H43F3O6Si/c1-21(2,3)20(28)30-13-12-16-15(14-27)19(29-7)17(31-16)10-11-18(23(24,25)26)32-33(8,9)22(4,5)6/h15-19,27H,10-14H2,1-9H3
InChIKeyWWQBLJSXGPOCFW-UHFFFAOYSA-N
XLogP5.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 59916216
2-[(2S,3S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 59916221
2-[(2S,3S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 59916226
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
2-[5-[3-[Tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-hydroxy-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 22889250
(2R,4S,5S,6S,8R)-2,8-Dimethyl-4,6-dimethoxy-5-t-butyldimethylsilyloxy-9-pivaloyloxynonanol
CID 11826692
(2R,4S,5R,6S,8R)-1-Pivaloyloxy-2,8-dimethyl-4,6-dimethoxy-5-hydroxyl-9-t-butyldimethylsilyloxynonane
CID 22855816
[(2R,3R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916222
[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916227
[(2R,3R,4S,5S,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
CID 155619146
[(2R,3R,4S,5R,8S,9S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8-trimethyltridecan-5-yl] propanoate
CID 155619158
[(2R,3R,4S,5R,8S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,9-dimethoxy-2,4,8,12-tetramethyltridecan-5-yl] 2-methylpropanoate
CID 155619160

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 22889251) is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)C1CO.
What is the InChIKey of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is WWQBLJSXGPOCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43F3O6Si/c1-21(2,3)20(28)30-13-12-16-15(14-27)19(29-7)17(31-16)10-11-18(23(24,25)26)32-33(8,9)22(4,5)6/h15-19,27H,10-14H2,1-9H3.
What are the key properties of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 500.67 g/mol, XLogP of 5.09, 10 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-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22889251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).