(3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H24BrN3O8 — CID 98711021

About (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98711021) has the molecular formula C27H24BrN3O8 and a molecular weight of 598.41 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98711021
• Molecular Formula: C27H24BrN3O8
• Molecular Weight: 598.41 g/mol
• Exact Mass: 597.07
• IUPAC Name: (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(Br)c(O)c(OCC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H24BrN3O8/c1-3-37-19-10-8-16(9-11-19)29-26(33)22-23(15-12-20(28)24(32)21(13-15)38-4-2)30(39-25(22)27(29)34)17-6-5-7-18(14-17)31(35)36/h5-14,22-23,25,32H,3-4H2,1-2H3/t22-,23-,25-/m1/s1
• InChIKey: GTUXVSNIMFGURM-VDKIKQQVSA-N
• XLogP: 4.91
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.41
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98711021) is (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4cc(Br)c(O)c(OCC)c4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1.

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

The InChIKey is GTUXVSNIMFGURM-VDKIKQQVSA-N. The full InChI is InChI=1S/C27H24BrN3O8/c1-3-37-19-10-8-16(9-11-19)29-26(33)22-23(15-12-20(28)24(32)21(13-15)38-4-2)30(39-25(22)27(29)34)17-6-5-7-18(14-17)31(35)36/h5-14,22-23,25,32H,3-4H2,1-2H3/t22-,23-,25-/m1/s1.

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

(3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 598.41 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98711021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).