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

C24H18Br2N2O5 — CID 1400313

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

(3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1400313) has the molecular formula C24H18Br2N2O5 and a molecular weight of 574.23 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 1400313
• Molecular Formula: C24H18Br2N2O5
• Molecular Weight: 574.23 g/mol
• Exact Mass: 571.96
• IUPAC Name: (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-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(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C24H18Br2N2O5/c1-32-18-12-13(11-17(26)21(18)29)20-19-22(33-28(20)16-5-3-2-4-6-16)24(31)27(23(19)30)15-9-7-14(25)8-10-15/h2-12,19-20,22,29H,1H3/t19-,20-,22+/m1/s1
• InChIKey: YZUYFDBAUXUNHL-SJBKTWHCSA-N
• XLogP: 4.98
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.23
LogP ≤ 5	4.98
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 (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1400313) is (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-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(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(Br)c1O.

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

The InChIKey is YZUYFDBAUXUNHL-SJBKTWHCSA-N. The full InChI is InChI=1S/C24H18Br2N2O5/c1-32-18-12-13(11-17(26)21(18)29)20-19-22(33-28(20)16-5-3-2-4-6-16)24(31)27(23(19)30)15-9-7-14(25)8-10-15/h2-12,19-20,22,29H,1H3/t19-,20-,22+/m1/s1.

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

(3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 574.23 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(4-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1400313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).