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

C32H36N2O4 — CID 6587116

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

(3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6587116) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6587116
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
• InChI: InChI=1S/C32H36N2O4/c1-19-13-11-12-16-24(19)33-29(36)25-26(34(38-28(25)30(33)37)21-14-9-8-10-15-21)20-17-22(31(2,3)4)27(35)23(18-20)32(5,6)7/h8-18,25-26,28,35H,1-7H3/t25-,26-,28-/m0/s1
• InChIKey: SBRNQJTWTNZDQK-NSVAZKTRSA-N
• XLogP: 6.35
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6587116) is (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-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 (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.

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

The InChIKey is SBRNQJTWTNZDQK-NSVAZKTRSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-19-13-11-12-16-24(19)33-29(36)25-26(34(38-28(25)30(33)37)21-14-9-8-10-15-21)20-17-22(31(2,3)4)27(35)23(18-20)32(5,6)7/h8-18,25-26,28,35H,1-7H3/t25-,26-,28-/m0/s1.

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

(3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 512.65 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6587116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).