1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide

C35H36N4O5 — CID 23247049

About 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide

1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide (PubChem CID 23247049) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide
• PubChem CID: 23247049
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide
• SMILES: [N-]=[N+]=N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1/C=[N+](\[O-])Cc1ccccc1
• InChI: InChI=1S/C35H36N4O5/c36-38-37-33-31(22-39(40)21-27-13-5-1-6-14-27)44-32(26-41-23-28-15-7-2-8-16-28)34(42-24-29-17-9-3-10-18-29)35(33)43-25-30-19-11-4-12-20-30/h1-20,22,31-35H,21,23-26H2/b39-22-/t31-,32+,33-,34-,35+/m0/s1
• InChIKey: WICDLZBRFSGRJZ-MENXNCQQSA-N
• XLogP: 6.60
• TPSA: 111.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide?

The IUPAC name of 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide (CID 23247049) is 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide.

What is the SMILES notation for 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide?

The canonical SMILES for 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide is [N-]=[N+]=N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1/C=[N+](\[O-])Cc1ccccc1.

What is the InChIKey of 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide?

The InChIKey is WICDLZBRFSGRJZ-MENXNCQQSA-N. The full InChI is InChI=1S/C35H36N4O5/c36-38-37-33-31(22-39(40)21-27-13-5-1-6-14-27)44-32(26-41-23-28-15-7-2-8-16-28)34(42-24-29-17-9-3-10-18-29)35(33)43-25-30-19-11-4-12-20-30/h1-20,22,31-35H,21,23-26H2/b39-22-/t31-,32+,33-,34-,35+/m0/s1.

What are the key properties of 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide?

1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide has a molecular weight of 592.70 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide is sourced from PubChem (CID 23247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).