(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane

C13H15N3O — CID 25068070

IUPAC(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane
SMILES[N-]=[N+]=N[C@H]1CCO[C@@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C13H15N3O/c14-16-15-12-8-9-17-13(10-12)7-6-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2/b7-6+/t12-,13-/m0/s1
InChIKeyOLSMVQQZIIXTRL-XKZLPGLHSA-N
MW229.28 g/mol
LogP3.56
Rot. Bonds3

About (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane

(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane (PubChem CID 25068070) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane.

Molecular Properties

Compound Name(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane
PubChem CID25068070
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane
SMILES[N-]=[N+]=N[C@H]1CCO[C@@H](/C=C/c2ccccc2)C1
InChIInChI=1S/C13H15N3O/c14-16-15-12-8-9-17-13(10-12)7-6-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2/b7-6+/t12-,13-/m0/s1
InChIKeyOLSMVQQZIIXTRL-XKZLPGLHSA-N
XLogP3.56
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane?
The IUPAC name of (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane (CID 25068070) is (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane.
What is the SMILES notation for (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane?
The canonical SMILES for (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane is [N-]=[N+]=N[C@H]1CCO[C@@H](/C=C/c2ccccc2)C1.
What is the InChIKey of (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane?
The InChIKey is OLSMVQQZIIXTRL-XKZLPGLHSA-N. The full InChI is InChI=1S/C13H15N3O/c14-16-15-12-8-9-17-13(10-12)7-6-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2/b7-6+/t12-,13-/m0/s1.
What are the key properties of (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane?
(2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane has a molecular weight of 229.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-azido-2-[(E)-2-phenylethenyl]oxane is sourced from PubChem (CID 25068070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).