[(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate

C46H40O10S — CID 44631276

About [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate

[(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate (PubChem CID 44631276) has the molecular formula C46H40O10S and a molecular weight of 784.88 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
• PubChem CID: 44631276
• Molecular Formula: C46H40O10S
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.23
• IUPAC Name: [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate
• SMILES: CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C46H40O10S/c1-51-45-42(55-44(48)34-22-10-3-11-23-34)41(54-43(47)33-20-8-2-9-21-33)40(56-57(49,50)38-30-18-7-19-31-38)39(53-45)32-52-46(35-24-12-4-13-25-35,36-26-14-5-15-27-36)37-28-16-6-17-29-37/h2-31,39-42,45H,32H2,1H3/t39-,40-,41+,42-,45+/m1/s1
• InChIKey: CJLIZVDAZWWBJI-PGHZTTKHSA-N
• XLogP: 7.59
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?

The IUPAC name of [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate (CID 44631276) is [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?

The InChIKey is CJLIZVDAZWWBJI-PGHZTTKHSA-N. The full InChI is InChI=1S/C46H40O10S/c1-51-45-42(55-44(48)34-22-10-3-11-23-34)41(54-43(47)33-20-8-2-9-21-33)40(56-57(49,50)38-30-18-7-19-31-38)39(53-45)32-52-46(35-24-12-4-13-25-35,36-26-14-5-15-27-36)37-28-16-6-17-29-37/h2-31,39-42,45H,32H2,1H3/t39-,40-,41+,42-,45+/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate?

[(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate has a molecular weight of 784.88 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-5-(benzenesulfonyloxy)-3-benzoyloxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 44631276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).