(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol

C17H19N3O3 — CID 16682719

IUPAC(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol
SMILESO[C@@H]1COC(Nc2ccc(/N=N/c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C17H19N3O3/c21-15-10-17(23-11-16(15)22)18-12-6-8-14(9-7-12)20-19-13-4-2-1-3-5-13/h1-9,15-18,21-22H,10-11H2/b20-19+/t15-,16+,17?/m0/s1
InChIKeyMKDQKKFKZDPVME-VOCQWKNSSA-N
MW313.36 g/mol
LogP2.98
Rot. Bonds4

About (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol

(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol (PubChem CID 16682719) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol
PubChem CID16682719
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol
SMILESO[C@@H]1COC(Nc2ccc(/N=N/c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C17H19N3O3/c21-15-10-17(23-11-16(15)22)18-12-6-8-14(9-7-12)20-19-13-4-2-1-3-5-13/h1-9,15-18,21-22H,10-11H2/b20-19+/t15-,16+,17?/m0/s1
InChIKeyMKDQKKFKZDPVME-VOCQWKNSSA-N
XLogP2.98
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol?
The IUPAC name of (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol (CID 16682719) is (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol.
What is the SMILES notation for (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol?
The canonical SMILES for (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol is O[C@@H]1COC(Nc2ccc(/N=N/c3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol?
The InChIKey is MKDQKKFKZDPVME-VOCQWKNSSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-15-10-17(23-11-16(15)22)18-12-6-8-14(9-7-12)20-19-13-4-2-1-3-5-13/h1-9,15-18,21-22H,10-11H2/b20-19+/t15-,16+,17?/m0/s1.
What are the key properties of (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol?
(3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol has a molecular weight of 313.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(4-phenyldiazenylanilino)oxane-3,4-diol is sourced from PubChem (CID 16682719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).