[(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C32H36O9S — CID 51349618

About [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 51349618) has the molecular formula C32H36O9S and a molecular weight of 596.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
• PubChem CID: 51349618
• Molecular Formula: C32H36O9S
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.21
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)C[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H36O9S/c1-22-14-16-27(17-15-22)42(35,36)41-31-28(18-23(2)33)40-29(21-37-24(3)34)30(38-19-25-10-6-4-7-11-25)32(31)39-20-26-12-8-5-9-13-26/h4-17,28-32H,18-21H2,1-3H3/t28-,29-,30-,31-,32+/m1/s1
• InChIKey: BOYPOSMQDYQNBI-ROQXEPJXSA-N
• XLogP: 4.55
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 51349618) is [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)C[C@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

The InChIKey is BOYPOSMQDYQNBI-ROQXEPJXSA-N. The full InChI is InChI=1S/C32H36O9S/c1-22-14-16-27(17-15-22)42(35,36)41-31-28(18-23(2)33)40-29(21-37-24(3)34)30(38-19-25-10-6-4-7-11-25)32(31)39-20-26-12-8-5-9-13-26/h4-17,28-32H,18-21H2,1-3H3/t28-,29-,30-,31-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 596.70 g/mol, XLogP of 4.55, 13 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)-5-(4-methylphenyl)sulfonyloxy-6-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 51349618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).