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

C31H34N2O6 — CID 124773812

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

(3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124773812) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 124773812
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OCCC)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1
• InChI: InChI=1S/C31H34N2O6/c1-4-6-19-37-24-15-13-22(14-16-24)32-30(34)27-28(21-12-17-25(38-18-5-2)26(20-21)36-3)33(39-29(27)31(32)35)23-10-8-7-9-11-23/h7-17,20,27-29H,4-6,18-19H2,1-3H3/t27-,28-,29-/m1/s1
• InChIKey: OYEMGILYTNZQOA-MPFGFTFXSA-N
• XLogP: 5.71
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124773812) is (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-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)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(OCCC)c(OC)c4)N(c4ccccc4)O[C@H]3C2=O)cc1.

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

The InChIKey is OYEMGILYTNZQOA-MPFGFTFXSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-4-6-19-37-24-15-13-22(14-16-24)32-30(34)27-28(21-12-17-25(38-18-5-2)26(20-21)36-3)33(39-29(27)31(32)35)23-10-8-7-9-11-23/h7-17,20,27-29H,4-6,18-19H2,1-3H3/t27-,28-,29-/m1/s1.

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

(3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 530.62 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aR)-5-(4-butoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124773812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).