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

C21H23N3O7S — CID 71486342

IUPAC[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C(=O)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-32(26,27)31-20-19(29-13-16-10-6-3-7-11-16)18(30-21(20)25)17(23-24-22)14-28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyZQDGICGQSONPCX-UAFMIMERSA-N
MW461.50 g/mol
LogP2.74
Rot. Bonds11

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

[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate (PubChem CID 71486342) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
PubChem CID71486342
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C(=O)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-32(26,27)31-20-19(29-13-16-10-6-3-7-11-16)18(30-21(20)25)17(23-24-22)14-28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyZQDGICGQSONPCX-UAFMIMERSA-N
XLogP2.74
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate with MolForge

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Related Compounds

(3R,4R,5R)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71485794
(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71486201
(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 54148299
[(3R,4R,5S)-4-(methoxymethyl)-2-oxo-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
CID 11824121
[(2S)-2-azido-2-[(2S,4R,5R)-5-methylsulfonyloxy-2-phenyl-1,3-dioxan-4-yl]ethyl] methanesulfonate
CID 102078206
[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 100914933
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
[(1S,2S,3R,4S,5R,6R)-2,4-dihydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl] methanesulfonate
CID 71818197
methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 101108425

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate (CID 71486342) is [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C(=O)O[C@H]([C@@H](COCc2ccccc2)N=[N+]=[N-])[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate?
The InChIKey is ZQDGICGQSONPCX-UAFMIMERSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-32(26,27)31-20-19(29-13-16-10-6-3-7-11-16)18(30-21(20)25)17(23-24-22)14-28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate?
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate has a molecular weight of 461.50 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate is sourced from PubChem (CID 71486342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).