(3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H23BrN2O5 — CID 6589023

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

(3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6589023) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6589023
• Molecular Formula: C26H23BrN2O5
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.08
• IUPAC Name: (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C26H23BrN2O5/c1-3-33-20-14-16(13-19(27)23(20)30)22-21-24(34-29(22)18-7-5-4-6-8-18)26(32)28(25(21)31)17-11-9-15(2)10-12-17/h4-14,21-22,24,30H,3H2,1-2H3/t21-,22-,24-/m0/s1
• InChIKey: KRMNBXYOSFJGGX-FIXSFTCYSA-N
• XLogP: 4.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6589023) is (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O.

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

The InChIKey is KRMNBXYOSFJGGX-FIXSFTCYSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-3-33-20-14-16(13-19(27)23(20)30)22-21-24(34-29(22)18-7-5-4-6-8-18)26(32)28(25(21)31)17-11-9-15(2)10-12-17/h4-14,21-22,24,30H,3H2,1-2H3/t21-,22-,24-/m0/s1.

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

(3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 523.38 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6589023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).