(3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H30N2O6 — CID 27872007

About (3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27872007) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-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-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 27872007
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: (3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC
• InChI: InChI=1S/C29H30N2O6/c1-4-17-36-23-16-15-19(18-24(23)34-3)26-25-27(37-31(26)20-11-7-6-8-12-20)29(33)30(28(25)32)21-13-9-10-14-22(21)35-5-2/h6-16,18,25-27H,4-5,17H2,1-3H3/t25-,26+,27-/m1/s1
• InChIKey: LRBKOSZXIYIYBS-KWXIBIRDSA-N
• XLogP: 4.93
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-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-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27872007) is (3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-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-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-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-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC.

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

The InChIKey is LRBKOSZXIYIYBS-KWXIBIRDSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-4-17-36-23-16-15-19(18-24(23)34-3)26-25-27(37-31(26)20-11-7-6-8-12-20)29(33)30(28(25)32)21-13-9-10-14-22(21)35-5-2/h6-16,18,25-27H,4-5,17H2,1-3H3/t25-,26+,27-/m1/s1.

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

(3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 502.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(2-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27872007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).