[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate

C35H26BrNO9 — CID 11399745

About [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate (PubChem CID 11399745) has the molecular formula C35H26BrNO9 and a molecular weight of 684.50 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
• PubChem CID: 11399745
• Molecular Formula: C35H26BrNO9
• Molecular Weight: 684.50 g/mol
• Exact Mass: 683.08
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
• SMILES: N#C[C@]1(Br)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H26BrNO9/c36-35(22-37)30(45-34(41)26-19-11-4-12-20-26)29(44-33(40)25-17-9-3-10-18-25)28(43-32(39)24-15-7-2-8-16-24)27(46-35)21-42-31(38)23-13-5-1-6-14-23/h1-20,27-30H,21H2/t27-,28-,29+,30-,35+/m1/s1
• InChIKey: OHKNUKSZCBYQIZ-HOUGBNEZSA-N
• XLogP: 5.53
• TPSA: 138.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate (CID 11399745) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate is N#C[C@]1(Br)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate?

The InChIKey is OHKNUKSZCBYQIZ-HOUGBNEZSA-N. The full InChI is InChI=1S/C35H26BrNO9/c36-35(22-37)30(45-34(41)26-19-11-4-12-20-26)29(44-33(40)25-17-9-3-10-18-25)28(43-32(39)24-15-7-2-8-16-24)27(46-35)21-42-31(38)23-13-5-1-6-14-23/h1-20,27-30H,21H2/t27-,28-,29+,30-,35+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate has a molecular weight of 684.50 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate is sourced from PubChem (CID 11399745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).