ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C28H32N2O8 — CID 40836400

About ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 40836400) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 40836400
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21
• InChI: InChI=1S/C28H32N2O8/c1-5-11-28(27(33)36-6-2)23-22(24(29-28)18-9-8-17(34-3)15-20(18)35-4)25(31)30(26(23)32)16-7-10-19-21(14-16)38-13-12-37-19/h7-10,14-15,22-24,29H,5-6,11-13H2,1-4H3/t22-,23-,24-,28+/m0/s1
• InChIKey: OBCJDPSTAIYPLP-HXFQDRMMSA-N
• XLogP: 3.03
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 40836400) is ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21.

What is the InChIKey of ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is OBCJDPSTAIYPLP-HXFQDRMMSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-11-28(27(33)36-6-2)23-22(24(29-28)18-9-8-17(34-3)15-20(18)35-4)25(31)30(26(23)32)16-7-10-19-21(14-16)38-13-12-37-19/h7-10,14-15,22-24,29H,5-6,11-13H2,1-4H3/t22-,23-,24-,28+/m0/s1.

What are the key properties of ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 40836400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).