[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate

C34H23BrF4O9 — CID 10509155

About [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate

[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate (PubChem CID 10509155) has the molecular formula C34H23BrF4O9 and a molecular weight of 731.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate
• PubChem CID: 10509155
• Molecular Formula: C34H23BrF4O9
• Molecular Weight: 731.45 g/mol
• Exact Mass: 730.05
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate
• SMILES: O=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](OC(=O)c2ccc(F)cc2)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C34H23BrF4O9/c35-30-29(48-34(43)21-7-15-25(39)16-8-21)28(47-33(42)20-5-13-24(38)14-6-20)27(46-32(41)19-3-11-23(37)12-4-19)26(45-30)17-44-31(40)18-1-9-22(36)10-2-18/h1-16,26-30H,17H2/t26-,27-,28+,29-,30+/m1/s1
• InChIKey: AMNYGGXCDWHISY-RLXMVLCYSA-N
• XLogP: 6.20
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.45
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate (CID 10509155) is [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate is O=C(OC[C@H]1O[C@H](Br)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](OC(=O)c2ccc(F)cc2)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate?

The InChIKey is AMNYGGXCDWHISY-RLXMVLCYSA-N. The full InChI is InChI=1S/C34H23BrF4O9/c35-30-29(48-34(43)21-7-15-25(39)16-8-21)28(47-33(42)20-5-13-24(38)14-6-20)27(46-32(41)19-3-11-23(37)12-4-19)26(45-30)17-44-31(40)18-1-9-22(36)10-2-18/h1-16,26-30H,17H2/t26-,27-,28+,29-,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate?

[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate has a molecular weight of 731.45 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 10509155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).