[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

C21H21F3O8S — CID 100914933

IUPAC[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESO=C1O[C@H]([C@@H](CO)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H21F3O8S/c22-21(23,24)33(27,28)32-19-18(30-13-15-9-5-2-6-10-15)17(31-20(19)26)16(11-25)29-12-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/t16-,17-,18-,19-/m1/s1
InChIKeyCQUOOYAXJVVWES-NCXUSEDFSA-N
MW490.45 g/mol
LogP2.31
Rot. Bonds10

About [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 100914933) has the molecular formula C21H21F3O8S and a molecular weight of 490.45 g/mol. Its IUPAC name is [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID100914933
Molecular FormulaC21H21F3O8S
Molecular Weight490.45 g/mol
Exact Mass490.09
IUPAC Name[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESO=C1O[C@H]([C@@H](CO)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H21F3O8S/c22-21(23,24)33(27,28)32-19-18(30-13-15-9-5-2-6-10-15)17(31-20(19)26)16(11-25)29-12-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/t16-,17-,18-,19-/m1/s1
InChIKeyCQUOOYAXJVVWES-NCXUSEDFSA-N
XLogP2.31
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
dibenzyl [(2R,3S,4S,5S,6S)-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl] phosphate
CID 170242078
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
CID 23726556
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 122395977
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R)-2-[(1S)-2-hydroxy-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] hydrogen sulfate
CID 25208623
[(2R,3S,4R,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] trifluoromethanesulfonate
CID 71313916

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 100914933) is [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is O=C1O[C@H]([C@@H](CO)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is CQUOOYAXJVVWES-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H21F3O8S/c22-21(23,24)33(27,28)32-19-18(30-13-15-9-5-2-6-10-15)17(31-20(19)26)16(11-25)29-12-14-7-3-1-4-8-14/h1-10,16-19,25H,11-13H2/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 490.45 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 100914933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).