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

C29H30N2O7 — CID 51457230

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

(3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51457230) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51457230
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cc(OC)c(OC)cc3OC)C2=O)cc1
• InChI: InChI=1S/C29H30N2O7/c1-5-15-37-20-13-11-18(12-14-20)30-28(32)25-26(21-16-23(35-3)24(36-4)17-22(21)34-2)31(38-27(25)29(30)33)19-9-7-6-8-10-19/h6-14,16-17,25-27H,5,15H2,1-4H3/t25-,26+,27-/m0/s1
• InChIKey: USMLGOCMAVDZAG-VJGNERBWSA-N
• XLogP: 4.55
• TPSA: 86.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.55
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,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51457230) is (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cc(OC)c(OC)cc3OC)C2=O)cc1.

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

The InChIKey is USMLGOCMAVDZAG-VJGNERBWSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-5-15-37-20-13-11-18(12-14-20)30-28(32)25-26(21-16-23(35-3)24(36-4)17-22(21)34-2)31(38-27(25)29(30)33)19-9-7-6-8-10-19/h6-14,16-17,25-27H,5,15H2,1-4H3/t25-,26+,27-/m0/s1.

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

(3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 518.57 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-2-phenyl-5-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51457230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).