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

C27H25BrN2O6 — CID 98715141

About (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98715141) has the molecular formula C27H25BrN2O6 and a molecular weight of 553.41 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98715141
• Molecular Formula: C27H25BrN2O6
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.09
• IUPAC Name: (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-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(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H25BrN2O6/c1-3-34-19-12-10-17(11-13-19)29-26(32)22-23(16-14-20(28)24(31)21(15-16)35-4-2)30(36-25(22)27(29)33)18-8-6-5-7-9-18/h5-15,22-23,25,31H,3-4H2,1-2H3/t22-,23-,25-/m1/s1
• InChIKey: XAYVOWYGSAGZNW-VDKIKQQVSA-N
• XLogP: 5.00
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98715141) is (3S,3aR,6aR)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-5-(4-ethoxyphenyl)-2-phenyl-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-phenyl-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-phenyl-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(c4ccccc4)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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is XAYVOWYGSAGZNW-VDKIKQQVSA-N. The full InChI is InChI=1S/C27H25BrN2O6/c1-3-34-19-12-10-17(11-13-19)29-26(32)22-23(16-14-20(28)24(31)21(15-16)35-4-2)30(36-25(22)27(29)33)18-8-6-5-7-9-18/h5-15,22-23,25,31H,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-phenyl-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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 553.41 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98715141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).