(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate

C13H15N3O5 — CID 140895417

IUPAC(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
SMILESCOC1OCC(O)C(N=[N+]=[N-])C1OC(=O)c1ccccc1
InChIInChI=1S/C13H15N3O5/c1-19-13-11(10(15-16-14)9(17)7-20-13)21-12(18)8-5-3-2-4-6-8/h2-6,9-11,13,17H,7H2,1H3
InChIKeyYEKYXPYFJQUYAJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.25
Rot. Bonds4

About (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate

(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate (PubChem CID 140895417) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate.

Molecular Properties

Compound Name(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
PubChem CID140895417
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
SMILESCOC1OCC(O)C(N=[N+]=[N-])C1OC(=O)c1ccccc1
InChIInChI=1S/C13H15N3O5/c1-19-13-11(10(15-16-14)9(17)7-20-13)21-12(18)8-5-3-2-4-6-8/h2-6,9-11,13,17H,7H2,1H3
InChIKeyYEKYXPYFJQUYAJ-UHFFFAOYSA-N
XLogP1.25
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.25
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

[(3R,4S)-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 134427493
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[5-azido-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
CID 4294802
[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
CID 10835542
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
CID 11417942
5-amino-4-azido-6-methoxyoxan-3-ol
CID 14456147
[(2R,3R,4S,5S)-2-benzoyloxy-4,5-dihydroxyoxan-3-yl] benzoate
CID 101108085
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337

Frequently Asked Questions

What is the IUPAC name of (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate?
The IUPAC name of (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate (CID 140895417) is (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate.
What is the SMILES notation for (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate?
The canonical SMILES for (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate is COC1OCC(O)C(N=[N+]=[N-])C1OC(=O)c1ccccc1.
What is the InChIKey of (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate?
The InChIKey is YEKYXPYFJQUYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-19-13-11(10(15-16-14)9(17)7-20-13)21-12(18)8-5-3-2-4-6-8/h2-6,9-11,13,17H,7H2,1H3.
What are the key properties of (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate?
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate has a molecular weight of 293.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate is sourced from PubChem (CID 140895417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).