[4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate

C32H26N2O6 — CID 100819096

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

[4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (PubChem CID 100819096) has the molecular formula C32H26N2O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
• PubChem CID: 100819096
• Molecular Formula: C32H26N2O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.18
• IUPAC Name: [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-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(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H26N2O6/c1-20-11-9-10-16-24(20)33-30(35)27-28(34(40-29(27)31(33)36)23-14-7-4-8-15-23)22-17-18-25(26(19-22)38-2)39-32(37)21-12-5-3-6-13-21/h3-19,27-29H,1-2H3/t27-,28+,29+/m0/s1
• InChIKey: AWTMRMZOPKALKI-ZGIBFIJWSA-N
• XLogP: 5.27
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.27
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-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate (CID 100819096) is [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate.

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

The canonical SMILES for [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-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(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccccc1.

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

The InChIKey is AWTMRMZOPKALKI-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H26N2O6/c1-20-11-9-10-16-24(20)33-30(35)27-28(34(40-29(27)31(33)36)23-14-7-4-8-15-23)22-17-18-25(26(19-22)38-2)39-32(37)21-12-5-3-6-13-21/h3-19,27-29H,1-2H3/t27-,28+,29+/m0/s1.

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

[4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate has a molecular weight of 534.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aS,6aR)-5-(2-methylphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 100819096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).