(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane

C8H13N3O4 — CID 140547975

IUPAC(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1[C@@H](N=[N+]=[N-])[C@@H]2OC[C@@H](O2)[C@H]1OC
InChIInChI=1S/C8H13N3O4/c1-12-6-4-3-14-8(15-4)5(10-11-9)7(6)13-2/h4-8H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyNRLJHHRLIKBROE-FMDGEEDCSA-N
MW215.21 g/mol
LogP0.45
Rot. Bonds3

About (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 140547975) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID140547975
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1[C@@H](N=[N+]=[N-])[C@@H]2OC[C@@H](O2)[C@H]1OC
InChIInChI=1S/C8H13N3O4/c1-12-6-4-3-14-8(15-4)5(10-11-9)7(6)13-2/h4-8H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyNRLJHHRLIKBROE-FMDGEEDCSA-N
XLogP0.45
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S)-4-azido-2,3-dibutoxy-6,8-dioxabicyclo[3.2.1]octane
CID 71179724
(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 90147876
(4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) acetate
CID 12904933
(1R,2R,3R,4S,5S)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 99734634
[(1R,2R,3R,4R,5R)-4-azido-2-fluoro-6,8-dioxabicyclo[3.2.1]octan-3-yl] methanesulfonate
CID 46223400
(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 71150297
(1R,2S,4S,5R)-5-azido-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 6613207
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
(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
(6S,8S,8aR)-6-[(3R,4S,6S)-6-[(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,3S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90899474
[(1R,2S,3R,4R,5R)-4-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-chloroacetate
CID 10491818

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 140547975) is (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1[C@@H](N=[N+]=[N-])[C@@H]2OC[C@@H](O2)[C@H]1OC.
What is the InChIKey of (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is NRLJHHRLIKBROE-FMDGEEDCSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-12-6-4-3-14-8(15-4)5(10-11-9)7(6)13-2/h4-8H,3H2,1-2H3/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 215.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-4-azido-2,3-dimethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 140547975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).