(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane

C15H22BN3O2 — CID 15400780

IUPAC(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane
SMILESCCCCCC[C@H]1OB(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H22BN3O2/c1-2-3-4-8-11-15-14(18-19-17)12-20-16(21-15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyYCWJBQXJYFHSOH-LSDHHAIUSA-N
MW287.17 g/mol
LogP3.45
Rot. Bonds7

About (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane

(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane (PubChem CID 15400780) has the molecular formula C15H22BN3O2 and a molecular weight of 287.17 g/mol. Its IUPAC name is (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane
PubChem CID15400780
Molecular FormulaC15H22BN3O2
Molecular Weight287.17 g/mol
Exact Mass287.18
IUPAC Name(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane
SMILESCCCCCC[C@H]1OB(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C15H22BN3O2/c1-2-3-4-8-11-15-14(18-19-17)12-20-16(21-15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyYCWJBQXJYFHSOH-LSDHHAIUSA-N
XLogP3.45
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.45
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane?
The IUPAC name of (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane (CID 15400780) is (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane is CCCCCC[C@H]1OB(c2ccccc2)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane?
The InChIKey is YCWJBQXJYFHSOH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22BN3O2/c1-2-3-4-8-11-15-14(18-19-17)12-20-16(21-15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane?
(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane has a molecular weight of 287.17 g/mol, XLogP of 3.45, 7 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-hexyl-2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 15400780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).