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

C25H20BrN3O7 — CID 98710976

About (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98710976) has the molecular formula C25H20BrN3O7 and a molecular weight of 554.35 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98710976
• Molecular Formula: C25H20BrN3O7
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.05
• IUPAC Name: (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O
• InChI: InChI=1S/C25H20BrN3O7/c1-35-19-11-15(10-18(26)22(19)30)21-20-23(36-28(21)16-8-5-9-17(12-16)29(33)34)25(32)27(24(20)31)13-14-6-3-2-4-7-14/h2-12,20-21,23,30H,13H2,1H3/t20-,21+,23-/m1/s1
• InChIKey: KDQRKIRJGGNYDL-FUPPJEDESA-N
• XLogP: 4.12
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98710976) is (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc(Br)c1O.

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

The InChIKey is KDQRKIRJGGNYDL-FUPPJEDESA-N. The full InChI is InChI=1S/C25H20BrN3O7/c1-35-19-11-15(10-18(26)22(19)30)21-20-23(36-28(21)16-8-5-9-17(12-16)29(33)34)25(32)27(24(20)31)13-14-6-3-2-4-7-14/h2-12,20-21,23,30H,13H2,1H3/t20-,21+,23-/m1/s1.

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

(3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 554.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-benzyl-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98710976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).