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

C8H10ClN3O5 — CID 10491818

IUPAC[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)CCl)[C@@H]1O
InChIInChI=1S/C8H10ClN3O5/c9-1-4(13)17-7-3-2-15-8(16-3)5(6(7)14)11-12-10/h3,5-8,14H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKeyBQXWDRNZFUFQCO-PNAXYBNRSA-N
MW263.64 g/mol
LogP-0.07
Rot. Bonds3

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

[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate (PubChem CID 10491818) has the molecular formula C8H10ClN3O5 and a molecular weight of 263.64 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
PubChem CID10491818
Molecular FormulaC8H10ClN3O5
Molecular Weight263.64 g/mol
Exact Mass263.03
IUPAC Name[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)CCl)[C@@H]1O
InChIInChI=1S/C8H10ClN3O5/c9-1-4(13)17-7-3-2-15-8(16-3)5(6(7)14)11-12-10/h3,5-8,14H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKeyBQXWDRNZFUFQCO-PNAXYBNRSA-N
XLogP-0.07
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
(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,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 71150297
(1S,2S,5R)-4-azido-2-(2-methylprop-2-enyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10059542
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 140547975
(2S,3R,5R)-4-azido-2-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 89316050
(1R,2S,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
[(1S,2S,4S)-4-azido-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 71180018
(2S,3R,5R)-2-[(2R,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 167566265
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate?
The IUPAC name of [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate (CID 10491818) is [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate is [N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(=O)CCl)[C@@H]1O.
What is the InChIKey of [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate?
The InChIKey is BQXWDRNZFUFQCO-PNAXYBNRSA-N. The full InChI is InChI=1S/C8H10ClN3O5/c9-1-4(13)17-7-3-2-15-8(16-3)5(6(7)14)11-12-10/h3,5-8,14H,1-2H2/t3-,5-,6-,7-,8-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate?
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate has a molecular weight of 263.64 g/mol, XLogP of -0.07, 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-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate is sourced from PubChem (CID 10491818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).