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

C13H15N3O4 — CID 11737491

IUPAC(1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H15N3O4/c14-16-15-10-11(17)12(9-7-19-13(10)20-9)18-6-8-4-2-1-3-5-8/h1-5,9-13,17H,6-7H2/t9-,10-,11-,12-,13-/m1/s1
InChIKeyCSEKEFNIXUCHND-SYLRKERUSA-N
MW277.28 g/mol
LogP1.37
Rot. Bonds4

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

(1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 11737491) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID11737491
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILES[N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H15N3O4/c14-16-15-10-11(17)12(9-7-19-13(10)20-9)18-6-8-4-2-1-3-5-8/h1-5,9-13,17H,6-7H2/t9-,10-,11-,12-,13-/m1/s1
InChIKeyCSEKEFNIXUCHND-SYLRKERUSA-N
XLogP1.37
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 11737491) is (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is [N-]=[N+]=N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is CSEKEFNIXUCHND-SYLRKERUSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-16-15-10-11(17)12(9-7-19-13(10)20-9)18-6-8-4-2-1-3-5-8/h1-5,9-13,17H,6-7H2/t9-,10-,11-,12-,13-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3R,4R,5R)-4-azido-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 277.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 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-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11737491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).