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

C27H26N2O7 — CID 98361799

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

(3S,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98361799) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(3-methoxyphenyl)-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,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98361799
• Molecular Formula: C27H26N2O7
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.17
• IUPAC Name: (3S,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)c1
• InChI: InChI=1S/C27H26N2O7/c1-32-18-12-8-11-17(15-18)28-26(30)21-22(19-13-14-20(33-2)24(35-4)23(19)34-3)29(36-25(21)27(28)31)16-9-6-5-7-10-16/h5-15,21-22,25H,1-4H3/t21-,22-,25-/m1/s1
• InChIKey: JREKFDACKUMLND-TZBSWOFLSA-N
• XLogP: 3.77
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(3-methoxyphenyl)-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,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98361799) is (3S,3aR,6aR)-5-(3-methoxyphenyl)-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,3aR,6aR)-5-(3-methoxyphenyl)-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,3aR,6aR)-5-(3-methoxyphenyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OC)c(OC)c4OC)N(c4ccccc4)O[C@H]3C2=O)c1.

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

The InChIKey is JREKFDACKUMLND-TZBSWOFLSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-32-18-12-8-11-17(15-18)28-26(30)21-22(19-13-14-20(33-2)24(35-4)23(19)34-3)29(36-25(21)27(28)31)16-9-6-5-7-10-16/h5-15,21-22,25H,1-4H3/t21-,22-,25-/m1/s1.

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

(3S,3aR,6aR)-5-(3-methoxyphenyl)-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 490.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(3-methoxyphenyl)-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 98361799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).