(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate

C8H11N3O5 — CID 12904933

IUPAC(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
SMILESCC(=O)OC1C(O)C2COC(O2)C1N=[N+]=[N-]
InChIInChI=1S/C8H11N3O5/c1-3(12)15-7-5(10-11-9)8-14-2-4(16-8)6(7)13/h4-8,13H,2H2,1H3
InChIKeyKDQSFTBUIPKTIA-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.29
Rot. Bonds2

About (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate

(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate (PubChem CID 12904933) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate.

Molecular Properties

Compound Name(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
PubChem CID12904933
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
SMILESCC(=O)OC1C(O)C2COC(O2)C1N=[N+]=[N-]
InChIInChI=1S/C8H11N3O5/c1-3(12)15-7-5(10-11-9)8-14-2-4(16-8)6(7)13/h4-8,13H,2H2,1H3
InChIKeyKDQSFTBUIPKTIA-UHFFFAOYSA-N
XLogP-0.29
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.29
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

[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 71180018
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10059542
(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 89316050
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 46223400

Frequently Asked Questions

What is the IUPAC name of (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate?
The IUPAC name of (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate (CID 12904933) is (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate.
What is the SMILES notation for (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate?
The canonical SMILES for (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate is CC(=O)OC1C(O)C2COC(O2)C1N=[N+]=[N-].
What is the InChIKey of (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate?
The InChIKey is KDQSFTBUIPKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-3(12)15-7-5(10-11-9)8-14-2-4(16-8)6(7)13/h4-8,13H,2H2,1H3.
What are the key properties of (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate?
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate has a molecular weight of 229.19 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate is sourced from PubChem (CID 12904933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).