3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium

C56H56N8O10 — CID 101194694

About 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium

3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 101194694) has the molecular formula C56H56N8O10 and a molecular weight of 1001.11 g/mol. Its IUPAC name is 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

• Compound Name: 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium
• PubChem CID: 101194694
• Molecular Formula: C56H56N8O10
• Molecular Weight: 1001.11 g/mol
• Exact Mass: 1000.41
• IUPAC Name: 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium
• SMILES: [N-]=[N+]=N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1no[n+]([O-])c1[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C56H56N8O10/c57-62-59-48-53(72-45(37-66-31-39-19-7-1-8-20-39)51(68-33-41-23-11-3-12-24-41)55(48)70-35-43-27-15-5-16-28-43)47-50(64(65)74-61-47)54-49(60-63-58)56(71-36-44-29-17-6-18-30-44)52(69-34-42-25-13-4-14-26-42)46(73-54)38-67-32-40-21-9-2-10-22-40/h1-30,45-46,48-49,51-56H,31-38H2/t45-,46-,48+,49+,51+,52+,53+,54-,55-,56-/m1/s1
• InChIKey: ARLQFKPEPASNPF-HJAORISOSA-N
• XLogP: 10.32
• TPSA: 224.33 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.11
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium (CID 101194694) is 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium.

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

The canonical SMILES for 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium is [N-]=[N+]=N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1no[n+]([O-])c1[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

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

The InChIKey is ARLQFKPEPASNPF-HJAORISOSA-N. The full InChI is InChI=1S/C56H56N8O10/c57-62-59-48-53(72-45(37-66-31-39-19-7-1-8-20-39)51(68-33-41-23-11-3-12-24-41)55(48)70-35-43-27-15-5-16-28-43)47-50(64(65)74-61-47)54-49(60-63-58)56(71-36-44-29-17-6-18-30-44)52(69-34-42-25-13-4-14-26-42)46(73-54)38-67-32-40-21-9-2-10-22-40/h1-30,45-46,48-49,51-56H,31-38H2/t45-,46-,48+,49+,51+,52+,53+,54-,55-,56-/m1/s1.

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

3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 1001.11 g/mol, XLogP of 10.32, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 101194694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).