ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H24N2O6 — CID 7401684

About ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7401684) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 7401684
• Molecular Formula: C22H24N2O6
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.16
• IUPAC Name: ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
• InChI: InChI=1S/C22H24N2O6/c1-3-24-19(26)16-17(20(24)27)22(21(28)29-4-2,12-13-7-9-14(25)10-8-13)23-18(16)15-6-5-11-30-15/h5-11,16-18,23,25H,3-4,12H2,1-2H3/t16-,17+,18-,22+/m0/s1
• InChIKey: VKHIYVVEPYPEOD-RQXXJAGISA-N
• XLogP: 1.80
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
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 ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7401684) is ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21.

What is the InChIKey of ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is VKHIYVVEPYPEOD-RQXXJAGISA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-24-19(26)16-17(20(24)27)22(21(28)29-4-2,12-13-7-9-14(25)10-8-13)23-18(16)15-6-5-11-30-15/h5-11,16-18,23,25H,3-4,12H2,1-2H3/t16-,17+,18-,22+/m0/s1.

What are the key properties of ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7401684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).