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

C25H21BrN2O6 — CID 98185040

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

(3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98185040) has the molecular formula C25H21BrN2O6 and a molecular weight of 525.36 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98185040
• Molecular Formula: C25H21BrN2O6
• Molecular Weight: 525.36 g/mol
• Exact Mass: 524.06
• IUPAC Name: (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc(Br)c(O)c(OC)c2)C1=O
• InChI: InChI=1S/C25H21BrN2O6/c1-32-18-11-7-6-10-17(18)27-24(30)20-21(14-12-16(26)22(29)19(13-14)33-2)28(34-23(20)25(27)31)15-8-4-3-5-9-15/h3-13,20-21,23,29H,1-2H3/t20-,21+,23+/m1/s1
• InChIKey: ZUNIUNSVSVVHHU-GIWBLDEGSA-N
• XLogP: 4.22
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98185040) is (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-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,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc(Br)c(O)c(OC)c2)C1=O.

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

The InChIKey is ZUNIUNSVSVVHHU-GIWBLDEGSA-N. The full InChI is InChI=1S/C25H21BrN2O6/c1-32-18-11-7-6-10-17(18)27-24(30)20-21(14-12-16(26)22(29)19(13-14)33-2)28(34-23(20)25(27)31)15-8-4-3-5-9-15/h3-13,20-21,23,29H,1-2H3/t20-,21+,23+/m1/s1.

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

(3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 525.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98185040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).