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

C22H22F3N3O8S — CID 146030917

IUPAC[(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])C1OCc1ccccc1
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+/m0/s1
InChIKeyMCTNYCADKUGVLA-FUEPZEPRSA-N
MW545.49 g/mol
LogP3.71
Rot. Bonds10

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

[(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (PubChem CID 146030917) has the molecular formula C22H22F3N3O8S and a molecular weight of 545.49 g/mol. Its IUPAC name is [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
PubChem CID146030917
Molecular FormulaC22H22F3N3O8S
Molecular Weight545.49 g/mol
Exact Mass545.11
IUPAC Name[(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])C1OCc1ccccc1
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+/m0/s1
InChIKeyMCTNYCADKUGVLA-FUEPZEPRSA-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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Related Compounds

Methyl 2,3,6-tri-O-benzoyl-4-O-(trifluoromethanesulfonyl)-alpha-D-galactopyranoside
CID 11181237
[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
CID 11520075
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 134881088
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 139054727
[(2S,3S,4S,5R,6S)-3-azido-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638759
[(2S,3R,4S,5R,6S)-3-azido-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137643795
1,2-Di-O-acetyl-3-azido-3-deoxy-5-O-benzoyl-D-ribofuranose
CID 13008531
[(3S,6S)-5-azido-3-hydroxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 134831989
[5-[1-Azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 389363
Bz(-2)[Bz(-3)][Tf(-4)][Bz(-6)]Glc(a)-O-Me
CID 11285119

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate (CID 146030917) is [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is CO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](N=[N+]=[N-])C1OCc1ccccc1.
What is the InChIKey of [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
The InChIKey is MCTNYCADKUGVLA-FUEPZEPRSA-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+/m0/s1.
What are the key properties of [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate?
[(3R,4R,6R)-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 [(3R,4R,6R)-4-azido-6-methoxy-5-phenylmethoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 146030917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).