[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

C31H24N2O6 — CID 92541373

About [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (PubChem CID 92541373) has the molecular formula C31H24N2O6 and a molecular weight of 520.54 g/mol. Its IUPAC name is [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• PubChem CID: 92541373
• Molecular Formula: C31H24N2O6
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.16
• IUPAC Name: [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H24N2O6/c1-37-25-19-21(17-18-24(25)38-31(36)20-11-5-2-6-12-20)27-26-28(39-33(27)23-15-9-4-10-16-23)30(35)32(29(26)34)22-13-7-3-8-14-22/h2-19,26-28H,1H3/t26-,27-,28-/m0/s1
• InChIKey: GLCNHWBHNNLGNE-KCHLEUMXSA-N
• XLogP: 4.97
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (CID 92541373) is [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

What is the SMILES notation for [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The canonical SMILES for [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The InChIKey is GLCNHWBHNNLGNE-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H24N2O6/c1-37-25-19-21(17-18-24(25)38-31(36)20-11-5-2-6-12-20)27-26-28(39-33(27)23-15-9-4-10-16-23)30(35)32(29(26)34)22-13-7-3-8-14-22/h2-19,26-28H,1H3/t26-,27-,28-/m0/s1.

What are the key properties of [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate has a molecular weight of 520.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 92541373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).