(3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C33H30N2O5 — CID 2032300

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

(3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2032300) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2032300
• Molecular Formula: C33H30N2O5
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.22
• IUPAC Name: (3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-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(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H30N2O5/c1-3-38-28-20-24(18-19-27(28)39-21-23-13-6-4-7-14-23)30-29-31(40-35(30)25-15-8-5-9-16-25)33(37)34(32(29)36)26-17-11-10-12-22(26)2/h4-20,29-31H,3,21H2,1-2H3/t29-,30-,31+/m1/s1
• InChIKey: YEQKIUHBYOXGIP-OLUZHXLYSA-N
• XLogP: 6.02
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	6.02
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)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2032300) is (3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-5-(2-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(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)ccc1OCc1ccccc1.

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

The InChIKey is YEQKIUHBYOXGIP-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-3-38-28-20-24(18-19-27(28)39-21-23-13-6-4-7-14-23)30-29-31(40-35(30)25-15-8-5-9-16-25)33(37)34(32(29)36)26-17-11-10-12-22(26)2/h4-20,29-31H,3,21H2,1-2H3/t29-,30-,31+/m1/s1.

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

(3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 534.61 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-(3-ethoxy-4-phenylmethoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2032300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).