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

C26H22ClN3O8 — CID 100823594

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

(3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100823594) has the molecular formula C26H22ClN3O8 and a molecular weight of 539.93 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100823594
• Molecular Formula: C26H22ClN3O8
• Molecular Weight: 539.93 g/mol
• Exact Mass: 539.11
• IUPAC Name: (3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC
• InChI: InChI=1S/C26H22ClN3O8/c1-35-19-11-10-18(22(36-2)23(19)37-3)21-20-24(38-29(21)16-8-5-9-17(13-16)30(33)34)26(32)28(25(20)31)15-7-4-6-14(27)12-15/h4-13,20-21,24H,1-3H3/t20-,21+,24+/m0/s1
• InChIKey: JKHDSYGWXDPJOK-YZUZCNPQSA-N
• XLogP: 4.33
• TPSA: 120.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.93
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100823594) is (3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-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(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC.

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

The InChIKey is JKHDSYGWXDPJOK-YZUZCNPQSA-N. The full InChI is InChI=1S/C26H22ClN3O8/c1-35-19-11-10-18(22(36-2)23(19)37-3)21-20-24(38-29(21)16-8-5-9-17(13-16)30(33)34)26(32)28(25(20)31)15-7-4-6-14(27)12-15/h4-13,20-21,24H,1-3H3/t20-,21+,24+/m0/s1.

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

(3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 539.93 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(3-chlorophenyl)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100823594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).