(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H26N2O4S — CID 6586470

About (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6586470) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6586470
• Molecular Formula: C26H26N2O4S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.16
• IUPAC Name: (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1
• InChI: InChI=1S/C26H26N2O4S/c1-2-3-7-16-31-20-14-12-18(13-15-20)27-25(29)22-23(21-11-8-17-33-21)28(32-24(22)26(27)30)19-9-5-4-6-10-19/h4-6,8-15,17,22-24H,2-3,7,16H2,1H3/t22-,23-,24-/m0/s1
• InChIKey: ZJEZDPAHFJVQDT-HJOGWXRNSA-N
• XLogP: 5.37
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6586470) is (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1.

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

The InChIKey is ZJEZDPAHFJVQDT-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-2-3-7-16-31-20-14-12-18(13-15-20)27-25(29)22-23(21-11-8-17-33-21)28(32-24(22)26(27)30)19-9-5-4-6-10-19/h4-6,8-15,17,22-24H,2-3,7,16H2,1H3/t22-,23-,24-/m0/s1.

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

(3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 462.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-5-(4-pentoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6586470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).