(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C31H26N2O5 — CID 40927302

About (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 40927302) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 40927302
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@]32c2ccccc2)cc1
• InChI: InChI=1S/C31H26N2O5/c1-36-25-18-16-21(17-19-25)27-31(22-10-5-3-6-11-22)28(38-33(27)23-12-7-4-8-13-23)29(34)32(30(31)35)24-14-9-15-26(20-24)37-2/h3-20,27-28H,1-2H3/t27-,28+,31+/m0/s1
• InChIKey: AMQXICBZAUZORP-WTNLLYQRSA-N
• XLogP: 5.08
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 40927302) is (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)[C@@]32c2ccccc2)cc1.

What is the InChIKey of (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is AMQXICBZAUZORP-WTNLLYQRSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-36-25-18-16-21(17-19-25)27-31(22-10-5-3-6-11-22)28(38-33(27)23-12-7-4-8-13-23)29(34)32(30(31)35)24-14-9-15-26(20-24)37-2/h3-20,27-28H,1-2H3/t27-,28+,31+/m0/s1.

What are the key properties of (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 506.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 40927302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).