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

C26H23N3O8 — CID 98360524

About (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98360524) has the molecular formula C26H23N3O8 and a molecular weight of 505.48 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98360524
• Molecular Formula: C26H23N3O8
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.15
• IUPAC Name: (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C26H23N3O8/c1-34-17-11-9-15(10-12-17)27-25(30)22-23(18-13-20(35-2)21(36-3)14-19(18)29(32)33)28(37-24(22)26(27)31)16-7-5-4-6-8-16/h4-14,22-24H,1-3H3/t22-,23+,24-/m1/s1
• InChIKey: CKHLVHHWCKKMNB-TZRRMPRUSA-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,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98360524) is (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1.

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

The InChIKey is CKHLVHHWCKKMNB-TZRRMPRUSA-N. The full InChI is InChI=1S/C26H23N3O8/c1-34-17-11-9-15(10-12-17)27-25(30)22-23(18-13-20(35-2)21(36-3)14-19(18)29(32)33)28(37-24(22)26(27)31)16-7-5-4-6-8-16/h4-14,22-24H,1-3H3/t22-,23+,24-/m1/s1.

What are the key properties of (3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenyl-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,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).