[(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene

C26H36N6O8 — CID 10721595

About [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene

[(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene (PubChem CID 10721595) has the molecular formula C26H36N6O8 and a molecular weight of 560.61 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene
• PubChem CID: 10721595
• Molecular Formula: C26H36N6O8
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.26
• IUPAC Name: [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene
• SMILES: COCCOCO[C@@H]([C@H](OCOCCOC)[C@H](COc1ccccc1)N=[N+]=[N-])[C@H](COc1ccccc1)N=[N+]=[N-]
• InChI: InChI=1S/C26H36N6O8/c1-33-13-15-35-19-39-25(23(29-31-27)17-37-21-9-5-3-6-10-21)26(40-20-36-16-14-34-2)24(30-32-28)18-38-22-11-7-4-8-12-22/h3-12,23-26H,13-20H2,1-2H3/t23-,24-,25+,26+/m0/s1
• InChIKey: WDHUVTFYNGXKII-QEGGNFSNSA-N
• XLogP: 4.51
• TPSA: 171.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene?

The IUPAC name of [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene (CID 10721595) is [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene.

What is the SMILES notation for [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene?

The canonical SMILES for [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene is COCCOCO[C@@H]([C@H](OCOCCOC)[C@H](COc1ccccc1)N=[N+]=[N-])[C@H](COc1ccccc1)N=[N+]=[N-].

What is the InChIKey of [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene?

The InChIKey is WDHUVTFYNGXKII-QEGGNFSNSA-N. The full InChI is InChI=1S/C26H36N6O8/c1-33-13-15-35-19-39-25(23(29-31-27)17-37-21-9-5-3-6-10-21)26(40-20-36-16-14-34-2)24(30-32-28)18-38-22-11-7-4-8-12-22/h3-12,23-26H,13-20H2,1-2H3/t23-,24-,25+,26+/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene?

[(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene has a molecular weight of 560.61 g/mol, XLogP of 4.51, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene is sourced from PubChem (CID 10721595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).