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

C24H20N2O5 — CID 11903540

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

(3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11903540) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11903540
• Molecular Formula: C24H20N2O5
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.14
• IUPAC Name: (3R,3aR,6aS)-3-(2-hydroxyphenyl)-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]2c2ccccc2O)C1=O
• InChI: InChI=1S/C24H20N2O5/c1-30-19-14-8-6-12-17(19)25-23(28)20-21(16-11-5-7-13-18(16)27)26(31-22(20)24(25)29)15-9-3-2-4-10-15/h2-14,20-22,27H,1H3/t20-,21+,22+/m1/s1
• InChIKey: ZGNWMGQGNCLURU-FSSWDIPSSA-N
• XLogP: 3.45
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11903540) is (3R,3aR,6aS)-3-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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-(2-hydroxyphenyl)-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]2c2ccccc2O)C1=O.

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

The InChIKey is ZGNWMGQGNCLURU-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-30-19-14-8-6-12-17(19)25-23(28)20-21(16-11-5-7-13-18(16)27)26(31-22(20)24(25)29)15-9-3-2-4-10-15/h2-14,20-22,27H,1H3/t20-,21+,22+/m1/s1.

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

(3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 416.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11903540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).