[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C25H33F3O8S2Si — CID 59509635

IUPAC[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESC[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)CO[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C25H33F3O8S2Si/c1-19-22(36-38(31,32)25(26,27)28)16-33-24(19,17-34-37(5,29)30)18-35-39(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22+,24+/m0/s1
InChIKeyVHKINIGYQVEARG-BPUDTRNYSA-N
MW610.75 g/mol
LogP3.18
Rot. Bonds10

About [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 59509635) has the molecular formula C25H33F3O8S2Si and a molecular weight of 610.75 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID59509635
Molecular FormulaC25H33F3O8S2Si
Molecular Weight610.75 g/mol
Exact Mass610.13
IUPAC Name[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESC[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)CO[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(C)(=O)=O
InChIInChI=1S/C25H33F3O8S2Si/c1-19-22(36-38(31,32)25(26,27)28)16-33-24(19,17-34-37(5,29)30)18-35-39(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22+,24+/m0/s1
InChIKeyVHKINIGYQVEARG-BPUDTRNYSA-N
XLogP3.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 59509635) is [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is C[C@H]1[C@H](OS(=O)(=O)C(F)(F)F)CO[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(C)(=O)=O.
What is the InChIKey of [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is VHKINIGYQVEARG-BPUDTRNYSA-N. The full InChI is InChI=1S/C25H33F3O8S2Si/c1-19-22(36-38(31,32)25(26,27)28)16-33-24(19,17-34-37(5,29)30)18-35-39(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-18H2,1-5H3/t19-,22+,24+/m0/s1.
What are the key properties of [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 610.75 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59509635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).