(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C13H15N3O5 — CID 71150297

IUPAC(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(O[C@H]2[C@H](O)[C@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C13H15N3O5/c1-18-7-2-4-8(5-3-7)20-12-9-6-19-13(21-9)10(11(12)17)15-16-14/h2-5,9-13,17H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyWJXSKRJOLPJYRT-NZEXEKPDSA-N
MW293.28 g/mol
LogP1.24
Rot. Bonds4

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

(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 71150297) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID71150297
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(O[C@H]2[C@H](O)[C@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C13H15N3O5/c1-18-7-2-4-8(5-3-7)20-12-9-6-19-13(21-9)10(11(12)17)15-16-14/h2-5,9-13,17H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1
InChIKeyWJXSKRJOLPJYRT-NZEXEKPDSA-N
XLogP1.24
TPSA105.91 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 ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 71150297) is (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol is COc1ccc(O[C@H]2[C@H](O)[C@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is WJXSKRJOLPJYRT-NZEXEKPDSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-18-7-2-4-8(5-3-7)20-12-9-6-19-13(21-9)10(11(12)17)15-16-14/h2-5,9-13,17H,6H2,1H3/t9-,10+,11-,12-,13-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 293.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-4-azido-2-(4-methoxyphenoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 71150297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).