[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate

C33H37BrO9Si — CID 10842313

About [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate (PubChem CID 10842313) has the molecular formula C33H37BrO9Si and a molecular weight of 685.64 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
• PubChem CID: 10842313
• Molecular Formula: C33H37BrO9Si
• Molecular Weight: 685.64 g/mol
• Exact Mass: 684.14
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2CBr)cc1
• InChI: InChI=1S/C33H37BrO9Si/c1-38-25-17-15-24(16-18-25)32(37)41-27-26(21-34)40-33(39-19-20-44(2,3)4)29(43-31(36)23-13-9-6-10-14-23)28(27)42-30(35)22-11-7-5-8-12-22/h5-18,26-29,33H,19-21H2,1-4H3/t26-,27+,28+,29-,33-/m1/s1
• InChIKey: XRBJKHILZRSQKY-SMWBDTCFSA-N
• XLogP: 6.15
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	6.15
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate (CID 10842313) is [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCC[Si](C)(C)C)O[C@@H]2CBr)cc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?

The InChIKey is XRBJKHILZRSQKY-SMWBDTCFSA-N. The full InChI is InChI=1S/C33H37BrO9Si/c1-38-25-17-15-24(16-18-25)32(37)41-27-26(21-34)40-33(39-19-20-44(2,3)4)29(43-31(36)23-13-9-6-10-14-23)28(27)42-30(35)22-11-7-5-8-12-22/h5-18,26-29,33H,19-21H2,1-4H3/t26-,27+,28+,29-,33-/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate has a molecular weight of 685.64 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10842313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).