[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate

C25H32F3NO6SSi — CID 140703139

IUPAC[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@]1(C)OC(=O)N[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO6SSi/c1-6-21(24(5)20(29-22(30)34-24)17-33-36(31,32)25(26,27)28)35-37(23(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3,(H,29,30)/t20-,21-,24+/m1/s1
InChIKeyIZFSGPVIDCIJJM-LGVFNWMJSA-N
MW559.68 g/mol
LogP4.07
Rot. Bonds9

About [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate

[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate (PubChem CID 140703139) has the molecular formula C25H32F3NO6SSi and a molecular weight of 559.68 g/mol. Its IUPAC name is [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate
PubChem CID140703139
Molecular FormulaC25H32F3NO6SSi
Molecular Weight559.68 g/mol
Exact Mass559.17
IUPAC Name[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@]1(C)OC(=O)N[C@@H]1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H32F3NO6SSi/c1-6-21(24(5)20(29-22(30)34-24)17-33-36(31,32)25(26,27)28)35-37(23(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3,(H,29,30)/t20-,21-,24+/m1/s1
InChIKeyIZFSGPVIDCIJJM-LGVFNWMJSA-N
XLogP4.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate (CID 140703139) is [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@]1(C)OC(=O)N[C@@H]1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is IZFSGPVIDCIJJM-LGVFNWMJSA-N. The full InChI is InChI=1S/C25H32F3NO6SSi/c1-6-21(24(5)20(29-22(30)34-24)17-33-36(31,32)25(26,27)28)35-37(23(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,6,17H2,1-5H3,(H,29,30)/t20-,21-,24+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate?
[(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 559.68 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 140703139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).