(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane

C15H19N3O2 — CID 57267080

IUPAC(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane
SMILESCCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H19N3O2/c1-2-3-5-10-14-13(17-18-16)11-19-15(20-14)12-8-6-4-7-9-12/h4-10,13-15H,2-3,11H2,1H3/t13-,14+,15?/m0/s1
InChIKeyIWSDSIMDBQTVFU-SNTRVMSOSA-N
MW273.34 g/mol
LogP4.14
Rot. Bonds5

About (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane

(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane (PubChem CID 57267080) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane
PubChem CID57267080
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane
SMILESCCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H19N3O2/c1-2-3-5-10-14-13(17-18-16)11-19-15(20-14)12-8-6-4-7-9-12/h4-10,13-15H,2-3,11H2,1H3/t13-,14+,15?/m0/s1
InChIKeyIWSDSIMDBQTVFU-SNTRVMSOSA-N
XLogP4.14
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
cis-3-(2-Phenyl-1,3-dioxan-4-yl)propan-1-amine
CID 53304508
[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
CID 54586226
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-2-phenyl-
CID 91198
cis-rac-N,N-Dimethyl-2-(2-phenyl-1,3-dioxan-4-yl)ethan-1-amine
CID 53304341
cis-N,N-Dimethyl-3-(2-phenyl-1,3-dioxan-4-yl)propan-1-amine
CID 53304510
2-Phenyl-1,3-dioxan-5-amine
CID 11126841
2-(4-Methylphenyl)-1,3-dioxan-5-amine
CID 44438001
(2S,4R,5R)-4-methyl-2-(4-methylphenyl)-1,3-dioxan-5-amine
CID 44452101
(2S,4R,5R)-4-methyl-2-phenyl-1,3-dioxan-5-amine
CID 44452103

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane?
The IUPAC name of (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane (CID 57267080) is (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane is CCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane?
The InChIKey is IWSDSIMDBQTVFU-SNTRVMSOSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-3-5-10-14-13(17-18-16)11-19-15(20-14)12-8-6-4-7-9-12/h4-10,13-15H,2-3,11H2,1H3/t13-,14+,15?/m0/s1.
What are the key properties of (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane?
(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane has a molecular weight of 273.34 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 57267080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).