[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate

C57H42O8S — CID 118337718

About [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate

[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 118337718) has the molecular formula C57H42O8S and a molecular weight of 887.02 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
• PubChem CID: 118337718
• Molecular Formula: C57H42O8S
• Molecular Weight: 887.02 g/mol
• Exact Mass: 886.26
• IUPAC Name: [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
• SMILES: O=C(OC[C@H]1SC(OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C57H42O8S/c58-53(46-29-21-42(22-30-46)38-13-5-1-6-14-38)62-37-50-51(63-54(59)47-31-23-43(24-32-47)39-15-7-2-8-16-39)52(64-55(60)48-33-25-44(26-34-48)40-17-9-3-10-18-40)57(66-50)65-56(61)49-35-27-45(28-36-49)41-19-11-4-12-20-41/h1-36,50-52,57H,37H2/t50-,51+,52+,57?/m1/s1
• InChIKey: PPKIZBCXHPQYCK-XELRVENLSA-N
• XLogP: 12.26
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.02
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate?

The IUPAC name of [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate (CID 118337718) is [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate.

What is the SMILES notation for [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate?

The canonical SMILES for [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate is O=C(OC[C@H]1SC(OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate?

The InChIKey is PPKIZBCXHPQYCK-XELRVENLSA-N. The full InChI is InChI=1S/C57H42O8S/c58-53(46-29-21-42(22-30-46)38-13-5-1-6-14-38)62-37-50-51(63-54(59)47-31-23-43(24-32-47)39-15-7-2-8-16-39)52(64-55(60)48-33-25-44(26-34-48)40-17-9-3-10-18-40)57(66-50)65-56(61)49-35-27-45(28-36-49)41-19-11-4-12-20-41/h1-36,50-52,57H,37H2/t50-,51+,52+,57?/m1/s1.

What are the key properties of [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate?

[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 887.02 g/mol, XLogP of 12.26, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 118337718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).