dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate

C49H51O11P — CID 170444296

About dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate

dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate (PubChem CID 170444296) has the molecular formula C49H51O11P and a molecular weight of 846.91 g/mol. Its IUPAC name is dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate
• PubChem CID: 170444296
• Molecular Formula: C49H51O11P
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.32
• IUPAC Name: dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate
• SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)O[C@H]1O[C@H]([C@@H](CO)OCc2ccccc2)C(O)(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C49H51O11P/c50-31-44(53-32-38-19-7-1-8-20-38)46-49(51,56-35-41-25-13-4-14-26-41)47(55-34-40-23-11-3-12-24-40)45(54-33-39-21-9-2-10-22-39)48(59-46)60-61(52,57-36-42-27-15-5-16-28-42)58-37-43-29-17-6-18-30-43/h1-30,44-48,50-51H,31-37H2/t44-,45+,46-,47-,48-,49?/m1/s1
• InChIKey: MUOBSXOJPKWKQF-UJZITZCGSA-N
• XLogP: 8.92
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate?

The IUPAC name of dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate (CID 170444296) is dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate.

What is the SMILES notation for dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate?

The canonical SMILES for dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)O[C@H]1O[C@H]([C@@H](CO)OCc2ccccc2)C(O)(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate?

The InChIKey is MUOBSXOJPKWKQF-UJZITZCGSA-N. The full InChI is InChI=1S/C49H51O11P/c50-31-44(53-32-38-19-7-1-8-20-38)46-49(51,56-35-41-25-13-4-14-26-41)47(55-34-40-23-11-3-12-24-40)45(54-33-39-21-9-2-10-22-39)48(59-46)60-61(52,57-36-42-27-15-5-16-28-42)58-37-43-29-17-6-18-30-43/h1-30,44-48,50-51H,31-37H2/t44-,45+,46-,47-,48-,49?/m1/s1.

What are the key properties of dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate?

dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate has a molecular weight of 846.91 g/mol, XLogP of 8.92, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [(2R,3S,4R,6R)-5-hydroxy-6-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl] phosphate is sourced from PubChem (CID 170444296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).