[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate

C23H29F3O5SSi — CID 15318690

IUPAC[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1CCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29F3O5SSi/c1-22(2,3)33(18-11-6-4-7-12-18,19-13-8-5-9-14-19)30-17-21(20-15-10-16-29-20)31-32(27,28)23(24,25)26/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21+/m1/s1
InChIKeyWDGSYTJOMLXINF-RTWAWAEBSA-N
MW502.63 g/mol
LogP3.98
Rot. Bonds8

About [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate

[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate (PubChem CID 15318690) has the molecular formula C23H29F3O5SSi and a molecular weight of 502.63 g/mol. Its IUPAC name is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
PubChem CID15318690
Molecular FormulaC23H29F3O5SSi
Molecular Weight502.63 g/mol
Exact Mass502.15
IUPAC Name[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1CCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29F3O5SSi/c1-22(2,3)33(18-11-6-4-7-12-18,19-13-8-5-9-14-19)30-17-21(20-15-10-16-29-20)31-32(27,28)23(24,25)26/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21+/m1/s1
InChIKeyWDGSYTJOMLXINF-RTWAWAEBSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The IUPAC name of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate (CID 15318690) is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1CCCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
The InChIKey is WDGSYTJOMLXINF-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29F3O5SSi/c1-22(2,3)33(18-11-6-4-7-12-18,19-13-8-5-9-14-19)30-17-21(20-15-10-16-29-20)31-32(27,28)23(24,25)26/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate?
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate has a molecular weight of 502.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxolan-2-yl]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 15318690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).