1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole

C33H32N4O6 — CID 10674757

About 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole

1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole (PubChem CID 10674757) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
• PubChem CID: 10674757
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
• SMILES: O=[N+]([O-])[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1nnc2ccccc21
• InChI: InChI=1S/C33H32N4O6/c38-37(39)30-32(42-22-26-16-8-3-9-17-26)31(41-21-25-14-6-2-7-15-25)29(23-40-20-24-12-4-1-5-13-24)43-33(30)36-28-19-11-10-18-27(28)34-35-36/h1-19,29-33H,20-23H2/t29-,30-,31+,32-,33-/m1/s1
• InChIKey: JGHUWZBAWYSISK-IZDBAANZSA-N
• XLogP: 5.36
• TPSA: 110.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole?

The IUPAC name of 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole (CID 10674757) is 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole.

What is the SMILES notation for 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole?

The canonical SMILES for 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole is O=[N+]([O-])[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1n1nnc2ccccc21.

What is the InChIKey of 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole?

The InChIKey is JGHUWZBAWYSISK-IZDBAANZSA-N. The full InChI is InChI=1S/C33H32N4O6/c38-37(39)30-32(42-22-26-16-8-3-9-17-26)31(41-21-25-14-6-2-7-15-25)29(23-40-20-24-12-4-1-5-13-24)43-33(30)36-28-19-11-10-18-27(28)34-35-36/h1-19,29-33H,20-23H2/t29-,30-,31+,32-,33-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole?

1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole has a molecular weight of 580.64 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole is sourced from PubChem (CID 10674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).