[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate

C13H13N3O5 — CID 10517670

IUPAC[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O5/c14-16-15-9-11(10(17)8-6-19-13(9)20-8)21-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,17H,6H2/t8-,9-,10-,11-,13-/m1/s1
InChIKeyRHBISARZQOXYAZ-VDWIVTDKSA-N
MW291.26 g/mol
LogP1.01
Rot. Bonds3

About [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 10517670) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID10517670
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H13N3O5/c14-16-15-9-11(10(17)8-6-19-13(9)20-8)21-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,17H,6H2/t8-,9-,10-,11-,13-/m1/s1
InChIKeyRHBISARZQOXYAZ-VDWIVTDKSA-N
XLogP1.01
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
CID 134934609
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 102239668
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
CID 11417942
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (CID 10517670) is [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is [N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is RHBISARZQOXYAZ-VDWIVTDKSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-16-15-9-11(10(17)8-6-19-13(9)20-8)21-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,17H,6H2/t8-,9-,10-,11-,13-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 291.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 10517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).