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

C27H25N3O7 — CID 98361936

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

(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361936) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98361936
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-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(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C27H25N3O7/c1-15-10-11-19(16(2)12-15)28-26(31)23-24(18-13-21(35-3)22(36-4)14-20(18)30(33)34)29(37-25(23)27(28)32)17-8-6-5-7-9-17/h5-14,23-25H,1-4H3/t23-,24+,25-/m1/s1
• InChIKey: RJBSDGADCGPIIN-DSNGMDLFSA-N
• XLogP: 4.28
• TPSA: 111.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361936) is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-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-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-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(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC.

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

The InChIKey is RJBSDGADCGPIIN-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-15-10-11-19(16(2)12-15)28-26(31)23-24(18-13-21(35-3)22(36-4)14-20(18)30(33)34)29(37-25(23)27(28)32)17-8-6-5-7-9-17/h5-14,23-25H,1-4H3/t23-,24+,25-/m1/s1.

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

(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 503.51 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98361936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).