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

C27H26N2O6 — CID 98184674

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

(3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98184674) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98184674
• Molecular Formula: C27H26N2O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.18
• IUPAC Name: (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC
• InChI: InChI=1S/C27H26N2O6/c1-16-10-8-9-13-19(16)28-26(30)21-22(18-14-15-20(32-2)24(34-4)23(18)33-3)29(35-25(21)27(28)31)17-11-6-5-7-12-17/h5-15,21-22,25H,1-4H3/t21-,22+,25-/m0/s1
• InChIKey: FJIVOAWQTRMBDA-FBLLAGFSSA-N
• XLogP: 4.07
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	4.07
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 (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98184674) is (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC.

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

The InChIKey is FJIVOAWQTRMBDA-FBLLAGFSSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16-10-8-9-13-19(16)28-26(30)21-22(18-14-15-20(32-2)24(34-4)23(18)33-3)29(35-25(21)27(28)31)17-11-6-5-7-12-17/h5-15,21-22,25H,1-4H3/t21-,22+,25-/m0/s1.

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

(3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 474.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98184674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).