[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

C22H22F3N3O8S — CID 91247956

IUPAC[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCOC1O[C@H](COC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H22F3N3O8S/c1-32-21-19(33-12-14-8-4-2-5-9-14)17(27-28-26)18(36-37(30,31)22(23,24)25)16(35-21)13-34-20(29)15-10-6-3-7-11-15/h2-11,16-19,21H,12-13H2,1H3/t16-,17+,18-,19-,21?/m1/s1
InChIKeyMCTNYCADKUGVLA-NKSMOILXSA-N
MW545.49 g/mol
LogP3.71
Rot. Bonds10

About [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 91247956) has the molecular formula C22H22F3N3O8S and a molecular weight of 545.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID91247956
Molecular FormulaC22H22F3N3O8S
Molecular Weight545.49 g/mol
Exact Mass545.11
IUPAC Name[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCOC1O[C@H](COC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H22F3N3O8S/c1-32-21-19(33-12-14-8-4-2-5-9-14)17(27-28-26)18(36-37(30,31)22(23,24)25)16(35-21)13-34-20(29)15-10-6-3-7-11-15/h2-11,16-19,21H,12-13H2,1H3/t16-,17+,18-,19-,21?/m1/s1
InChIKeyMCTNYCADKUGVLA-NKSMOILXSA-N
XLogP3.71
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 91247956) is [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is COC1O[C@H](COC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is MCTNYCADKUGVLA-NKSMOILXSA-N. The full InChI is InChI=1S/C22H22F3N3O8S/c1-32-21-19(33-12-14-8-4-2-5-9-14)17(27-28-26)18(36-37(30,31)22(23,24)25)16(35-21)13-34-20(29)15-10-6-3-7-11-15/h2-11,16-19,21H,12-13H2,1H3/t16-,17+,18-,19-,21?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate has a molecular weight of 545.49 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 91247956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).