(3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23N3O8 — CID 98177888

About (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98177888) has the molecular formula C26H23N3O8 and a molecular weight of 505.48 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98177888
• Molecular Formula: C26H23N3O8
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.15
• IUPAC Name: (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C26H23N3O8/c1-34-19-13-15(14-20(35-2)23(19)36-3)22-21-24(37-28(22)17-7-5-4-6-8-17)26(31)27(25(21)30)16-9-11-18(12-10-16)29(32)33/h4-14,21-22,24H,1-3H3/t21-,22-,24-/m0/s1
• InChIKey: KKFMYAGUTRVVBW-FIXSFTCYSA-N
• XLogP: 3.67
• TPSA: 120.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98177888) is (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC.

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

The InChIKey is KKFMYAGUTRVVBW-FIXSFTCYSA-N. The full InChI is InChI=1S/C26H23N3O8/c1-34-19-13-15(14-20(35-2)23(19)36-3)22-21-24(37-28(22)17-7-5-4-6-8-17)26(31)27(25(21)30)16-9-11-18(12-10-16)29(32)33/h4-14,21-22,24H,1-3H3/t21-,22-,24-/m0/s1.

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

(3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 505.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(4-nitrophenyl)-2-phenyl-3-(3,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98177888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).