[(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate

C44H36O6S — CID 134233259

About [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate

[(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 134233259) has the molecular formula C44H36O6S and a molecular weight of 692.83 g/mol. Its IUPAC name is [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
• PubChem CID: 134233259
• Molecular Formula: C44H36O6S
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.22
• IUPAC Name: [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
• SMILES: O=C(OC[C@@H]1SC[C@H](OC(=O)C2C=CC(c3ccccc3)=CC2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C44H36O6S/c45-42(36-22-16-33(17-23-36)30-10-4-1-5-11-30)48-28-40-41(50-44(47)38-26-20-35(21-27-38)32-14-8-3-9-15-32)39(29-51-40)49-43(46)37-24-18-34(19-25-37)31-12-6-2-7-13-31/h1-24,26-27,37,39-41H,25,28-29H2/t37?,39-,40-,41+/m0/s1
• InChIKey: YQOSZNAAQFGPCD-DCKIBFITSA-N
• XLogP: 9.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?

The IUPAC name of [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate (CID 134233259) is [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate.

What is the SMILES notation for [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?

The canonical SMILES for [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate is O=C(OC[C@@H]1SC[C@H](OC(=O)C2C=CC(c3ccccc3)=CC2)[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?

The InChIKey is YQOSZNAAQFGPCD-DCKIBFITSA-N. The full InChI is InChI=1S/C44H36O6S/c45-42(36-22-16-33(17-23-36)30-10-4-1-5-11-30)48-28-40-41(50-44(47)38-26-20-35(21-27-38)32-14-8-3-9-15-32)39(29-51-40)49-43(46)37-24-18-34(19-25-37)31-12-6-2-7-13-31/h1-24,26-27,37,39-41H,25,28-29H2/t37?,39-,40-,41+/m0/s1.

What are the key properties of [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?

[(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 692.83 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 134233259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).