ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate

C28H36F6O6Si — CID 160906211

IUPACethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@H](O)C(F)(F)F.CCOC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H27F3O3Si.C6H9F3O3/c1-5-27-20(26)16-19(22(23,24)25)28-29(21(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18;1-2-12-5(11)3-4(10)6(7,8)9/h6-15,19H,5,16H2,1-4H3;4,10H,2-3H2,1H3/t19-;4-/m01/s1
InChIKeySQECPSCSLNHITB-NPXBBXOISA-N
MW610.66 g/mol
LogP5.31
Rot. Bonds10

About ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate

ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 160906211) has the molecular formula C28H36F6O6Si and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID160906211
Molecular FormulaC28H36F6O6Si
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Nameethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
SMILESCCOC(=O)C[C@@H](O)C(F)(F)F.CCOC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C22H27F3O3Si.C6H9F3O3/c1-5-27-20(26)16-19(22(23,24)25)28-29(21(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18;1-2-12-5(11)3-4(10)6(7,8)9/h6-15,19H,5,16H2,1-4H3;4,10H,2-3H2,1H3/t19-;4-/m01/s1
InChIKeySQECPSCSLNHITB-NPXBBXOISA-N
XLogP5.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.31
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 ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate (CID 160906211) is ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate is CCOC(=O)C[C@@H](O)C(F)(F)F.CCOC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is SQECPSCSLNHITB-NPXBBXOISA-N. The full InChI is InChI=1S/C22H27F3O3Si.C6H9F3O3/c1-5-27-20(26)16-19(22(23,24)25)28-29(21(2,3)4,17-12-8-6-9-13-17)18-14-10-7-11-15-18;1-2-12-5(11)3-4(10)6(7,8)9/h6-15,19H,5,16H2,1-4H3;4,10H,2-3H2,1H3/t19-;4-/m01/s1.
What are the key properties of ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate?
ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 610.66 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanoate;ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 160906211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).