[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

C25H33F3O6SSi — CID 86672800

IUPAC[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C25H33F3O6SSi/c1-23(2,3)36(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-16-21-22(34-24(4,5)33-21)18-31-35(29,30)25(26,27)28/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m0/s1
InChIKeyMOPIFDABXVVIAS-FCHUYYIVSA-N
MW546.68 g/mol
LogP4.34
Rot. Bonds9

About [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate

[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (PubChem CID 86672800) has the molecular formula C25H33F3O6SSi and a molecular weight of 546.68 g/mol. Its IUPAC name is [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
PubChem CID86672800
Molecular FormulaC25H33F3O6SSi
Molecular Weight546.68 g/mol
Exact Mass546.17
IUPAC Name[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
SMILESCC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C25H33F3O6SSi/c1-23(2,3)36(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-16-21-22(34-24(4,5)33-21)18-31-35(29,30)25(26,27)28/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m0/s1
InChIKeyMOPIFDABXVVIAS-FCHUYYIVSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate (CID 86672800) is [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is CC1(C)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](COS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is MOPIFDABXVVIAS-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33F3O6SSi/c1-23(2,3)36(19-12-8-6-9-13-19,20-14-10-7-11-15-20)32-17-16-21-22(34-24(4,5)33-21)18-31-35(29,30)25(26,27)28/h6-15,21-22H,16-18H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate?
[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 546.68 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 86672800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).