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

C18H25N3O2 — CID 56620094

IUPAC(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane
SMILESCCCCCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-17-16(20-21-19)14-22-18(23-17)15-11-8-7-9-12-15/h7-13,16-18H,2-6,14H2,1H3/t16-,17+,18?/m0/s1
InChIKeyNCTFCAQYBJUSHV-MYFVLZFPSA-N
MW315.42 g/mol
LogP5.31
Rot. Bonds8

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

(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane (PubChem CID 56620094) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane
PubChem CID56620094
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane
SMILESCCCCCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-17-16(20-21-19)14-22-18(23-17)15-11-8-7-9-12-15/h7-13,16-18H,2-6,14H2,1H3/t16-,17+,18?/m0/s1
InChIKeyNCTFCAQYBJUSHV-MYFVLZFPSA-N
XLogP5.31
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
CID 54586226
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
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
(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-amine
CID 7061833
4,6-Dimethyl-2-phenyl-1,3-dioxane
CID 221656
(4S)-4-[(1R)-2-Azido-1-(benzyloxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 16217272

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane?
The IUPAC name of (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane (CID 56620094) is (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane?
The canonical SMILES for (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane is CCCCCCC=C[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane?
The InChIKey is NCTFCAQYBJUSHV-MYFVLZFPSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-4-5-6-10-13-17-16(20-21-19)14-22-18(23-17)15-11-8-7-9-12-15/h7-13,16-18H,2-6,14H2,1H3/t16-,17+,18?/m0/s1.
What are the key properties of (4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane?
(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane has a molecular weight of 315.42 g/mol, XLogP of 5.31, 8 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-oct-1-enyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 56620094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).