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

C24H19BrN2O5 — CID 98347866

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

(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98347866) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98347866
• Molecular Formula: C24H19BrN2O5
• Molecular Weight: 495.33 g/mol
• Exact Mass: 494.05
• IUPAC Name: (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-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(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)ccc1O
• InChI: InChI=1S/C24H19BrN2O5/c1-31-19-13-14(11-12-18(19)28)21-20-22(32-27(21)15-7-3-2-4-8-15)24(30)26(23(20)29)17-10-6-5-9-16(17)25/h2-13,20-22,28H,1H3/t20-,21+,22-/m1/s1
• InChIKey: LMTGYTVVQHRCGZ-BHIFYINESA-N
• XLogP: 4.21
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.33
LogP ≤ 5	4.21
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,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98347866) is (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-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)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-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(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)ccc1O.

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

The InChIKey is LMTGYTVVQHRCGZ-BHIFYINESA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-31-19-13-14(11-12-18(19)28)21-20-22(32-27(21)15-7-3-2-4-8-15)24(30)26(23(20)29)17-10-6-5-9-16(17)25/h2-13,20-22,28H,1H3/t20-,21+,22-/m1/s1.

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

(3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 495.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(2-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98347866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).