(3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C32H24N2O3 — CID 124768115

About (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124768115) has the molecular formula C32H24N2O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124768115
• Molecular Formula: C32H24N2O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.18
• IUPAC Name: (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c3ccccc3cc3ccccc23)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C32H24N2O3/c35-31-28-29(27-25-17-9-7-13-22(25)19-23-14-8-10-18-26(23)27)34(24-15-5-2-6-16-24)37-30(28)32(36)33(31)20-21-11-3-1-4-12-21/h1-19,28-30H,20H2/t28-,29+,30-/m1/s1
• InChIKey: BRPVDHVWYDPSQO-DYIKCSJPSA-N
• XLogP: 6.04
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124768115) is (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c3ccccc3cc3ccccc23)C(=O)N1Cc1ccccc1.

What is the InChIKey of (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is BRPVDHVWYDPSQO-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H24N2O3/c35-31-28-29(27-25-17-9-7-13-22(25)19-23-14-8-10-18-26(23)27)34(24-15-5-2-6-16-24)37-30(28)32(36)33(31)20-21-11-3-1-4-12-21/h1-19,28-30H,20H2/t28-,29+,30-/m1/s1.

What are the key properties of (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 484.56 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-anthracen-9-yl-5-benzyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).