[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate

C45H59N3O8 — CID 102035211

About [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate (PubChem CID 102035211) has the molecular formula C45H59N3O8 and a molecular weight of 769.98 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
• PubChem CID: 102035211
• Molecular Formula: C45H59N3O8
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.43
• IUPAC Name: [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCCCCCCCO[C@]1(COC(=O)c2ccccc2)OC[C@@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C45H59N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-53-45(35-52-42(49)36-27-20-17-21-28-36)41(56-44(51)38-31-24-19-25-32-38)40(39(34-54-45)47-48-46)55-43(50)37-29-22-18-23-30-37/h17-25,27-32,39-41H,2-16,26,33-35H2,1H3/t39-,40-,41+,45-/m1/s1
• InChIKey: YRSMLJXMXNVXAL-BLVQWOLISA-N
• XLogP: 10.98
• TPSA: 146.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate (CID 102035211) is [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCCCCCO[C@]1(COC(=O)c2ccccc2)OC[C@@H](N=[N+]=[N-])[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate?

The InChIKey is YRSMLJXMXNVXAL-BLVQWOLISA-N. The full InChI is InChI=1S/C45H59N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-53-45(35-52-42(49)36-27-20-17-21-28-36)41(56-44(51)38-31-24-19-25-32-38)40(39(34-54-45)47-48-46)55-43(50)37-29-22-18-23-30-37/h17-25,27-32,39-41H,2-16,26,33-35H2,1H3/t39-,40-,41+,45-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate has a molecular weight of 769.98 g/mol, XLogP of 10.98, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-azido-3,4-dibenzoyloxy-2-octadecoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102035211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).