[4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

C30H24N2O6S — CID 124773852

About [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

[4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 124773852) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 124773852
• Molecular Formula: C30H24N2O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.14
• IUPAC Name: [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C30H24N2O6S/c33-29-26-27(22-16-18-24(19-17-22)38-39(35,36)25-14-8-3-9-15-25)32(23-12-6-2-7-13-23)37-28(26)30(34)31(29)20-21-10-4-1-5-11-21/h1-19,26-28H,20H2/t26-,27-,28-/m1/s1
• InChIKey: QEPGGZRGNWTYNB-JCYYIGJDSA-N
• XLogP: 4.50
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 124773852) is [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1.

What is the InChIKey of [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The InChIKey is QEPGGZRGNWTYNB-JCYYIGJDSA-N. The full InChI is InChI=1S/C30H24N2O6S/c33-29-26-27(22-16-18-24(19-17-22)38-39(35,36)25-14-8-3-9-15-25)32(23-12-6-2-7-13-23)37-28(26)30(34)31(29)20-21-10-4-1-5-11-21/h1-19,26-28H,20H2/t26-,27-,28-/m1/s1.

What are the key properties of [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

[4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 540.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aR,6aR)-5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 124773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).