(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium

C14H23N2O2+ — CID 23637872

IUPAC(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium
SMILESCC(C)(C)[C@@H]1C[C@H](C(C)(C)C)C(=O)C([N+]#N)=C1O
InChIInChI=1S/C14H22N2O2/c1-13(2,3)8-7-9(14(4,5)6)12(18)10(16-15)11(8)17/h8-9H,7H2,1-6H3/p+1/t8-,9+
InChIKeyYJPAXEHZSANGLT-DTORHVGOSA-O
MW251.35 g/mol
LogP3.91
Rot. Bonds

About (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium

(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium (PubChem CID 23637872) has the molecular formula C14H23N2O2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium.

Molecular Properties

Compound Name(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium
PubChem CID23637872
Molecular FormulaC14H23N2O2+
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium
SMILESCC(C)(C)[C@@H]1C[C@H](C(C)(C)C)C(=O)C([N+]#N)=C1O
InChIInChI=1S/C14H22N2O2/c1-13(2,3)8-7-9(14(4,5)6)12(18)10(16-15)11(8)17/h8-9H,7H2,1-6H3/p+1/t8-,9+
InChIKeyYJPAXEHZSANGLT-DTORHVGOSA-O
XLogP3.91
TPSA65.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium?
The IUPAC name of (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium (CID 23637872) is (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium.
What is the SMILES notation for (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium?
The canonical SMILES for (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium is CC(C)(C)[C@@H]1C[C@H](C(C)(C)C)C(=O)C([N+]#N)=C1O.
What is the InChIKey of (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium?
The InChIKey is YJPAXEHZSANGLT-DTORHVGOSA-O. The full InChI is InChI=1S/C14H22N2O2/c1-13(2,3)8-7-9(14(4,5)6)12(18)10(16-15)11(8)17/h8-9H,7H2,1-6H3/p+1/t8-,9+.
What are the key properties of (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium?
(3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium has a molecular weight of 251.35 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-ditert-butyl-2-hydroxy-6-oxocyclohexene-1-diazonium is sourced from PubChem (CID 23637872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).