[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate

C32H37N5O9 — CID 71513478

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 71513478) has the molecular formula C32H37N5O9 and a molecular weight of 635.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 71513478
• Molecular Formula: C32H37N5O9
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CCCCc1ccc(/N=N/c2ccc(-c3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc2)cc1
• InChI: InChI=1S/C32H37N5O9/c1-6-7-8-23-9-13-25(14-10-23)33-34-26-15-11-24(12-16-26)27-17-37(36-35-27)32-31(45-22(5)41)30(44-21(4)40)29(43-20(3)39)28(46-32)18-42-19(2)38/h9-17,28-32H,6-8,18H2,1-5H3/b34-33+/t28-,29-,30+,31-,32-/m1/s1
• InChIKey: XVOVAOIZBVNXMG-LBTNSABHSA-N
• XLogP: 4.96
• TPSA: 169.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 71513478) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate is CCCCc1ccc(/N=N/c2ccc(-c3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is XVOVAOIZBVNXMG-LBTNSABHSA-N. The full InChI is InChI=1S/C32H37N5O9/c1-6-7-8-23-9-13-25(14-10-23)33-34-26-15-11-24(12-16-26)27-17-37(36-35-27)32-31(45-22(5)41)30(44-21(4)40)29(43-20(3)39)28(46-32)18-42-19(2)38/h9-17,28-32H,6-8,18H2,1-5H3/b34-33+/t28-,29-,30+,31-,32-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 635.67 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[4-[(4-butylphenyl)diazenyl]phenyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71513478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).