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

C38H35BrO9 — CID 134878301

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

[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate (PubChem CID 134878301) has the molecular formula C38H35BrO9 and a molecular weight of 715.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 134878301
• Molecular Formula: C38H35BrO9
• Molecular Weight: 715.59 g/mol
• Exact Mass: 714.15
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@@H](Br)[C@H](OC(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H35BrO9/c1-22-5-13-26(14-6-22)35(40)44-21-30-31(46-36(41)27-15-7-23(2)8-16-27)32(47-37(42)28-17-9-24(3)10-18-28)33(34(39)45-30)48-38(43)29-19-11-25(4)12-20-29/h5-20,30-34H,21H2,1-4H3/t30-,31-,32+,33-,34-/m1/s1
• InChIKey: GNMWIYWKYLSBTA-BGSSSCFASA-N
• XLogP: 6.87
• 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	715.59
LogP ≤ 5	6.87
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,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate (CID 134878301) is [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](Br)[C@H](OC(=O)c3ccc(C)cc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is GNMWIYWKYLSBTA-BGSSSCFASA-N. The full InChI is InChI=1S/C38H35BrO9/c1-22-5-13-26(14-6-22)35(40)44-21-30-31(46-36(41)27-15-7-23(2)8-16-27)32(47-37(42)28-17-9-24(3)10-18-28)33(34(39)45-30)48-38(43)29-19-11-25(4)12-20-29/h5-20,30-34H,21H2,1-4H3/t30-,31-,32+,33-,34-/m1/s1.

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

[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate has a molecular weight of 715.59 g/mol, XLogP of 6.87, 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,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 134878301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).