(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C31H26N2O4 — CID 98175208

About (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98175208) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98175208
• Molecular Formula: C31H26N2O4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.19
• IUPAC Name: (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OCc4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C31H26N2O4/c1-21-12-16-24(17-13-21)32-30(34)27-28(33(37-29(27)31(32)35)25-10-6-3-7-11-25)23-14-18-26(19-15-23)36-20-22-8-4-2-5-9-22/h2-19,27-29H,20H2,1H3/t27-,28+,29-/m0/s1
• InChIKey: PQWOEEQMSCRUAP-NHKHRBQYSA-N
• XLogP: 5.63
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98175208) is (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccc(OCc4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PQWOEEQMSCRUAP-NHKHRBQYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-21-12-16-24(17-13-21)32-30(34)27-28(33(37-29(27)31(32)35)25-10-6-3-7-11-25)23-14-18-26(19-15-23)36-20-22-8-4-2-5-9-22/h2-19,27-29H,20H2,1H3/t27-,28+,29-/m0/s1.

What are the key properties of (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 490.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-5-(4-methylphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98175208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).