(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H26N2O7 — CID 100884718

About (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 100884718) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 100884718
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2ccc(OC)cc2O)cc1
• InChI: InChI=1S/C28H26N2O7/c1-36-18-10-8-17(9-11-18)30-25(32)22-23(26(30)33)28(27(34)35,15-16-6-4-3-5-7-16)29-24(22)20-13-12-19(37-2)14-21(20)31/h3-14,22-24,29,31H,15H2,1-2H3,(H,34,35)/t22-,23-,24-,28-/m0/s1
• InChIKey: KFQUFMWWILUFGG-TVQWTUMOSA-N
• XLogP: 2.93
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 100884718) is (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2ccc(OC)cc2O)cc1.

What is the InChIKey of (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is KFQUFMWWILUFGG-TVQWTUMOSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-36-18-10-8-17(9-11-18)30-25(32)22-23(26(30)33)28(27(34)35,15-16-6-4-3-5-7-16)29-24(22)20-13-12-19(37-2)14-21(20)31/h3-14,22-24,29,31H,15H2,1-2H3,(H,34,35)/t22-,23-,24-,28-/m0/s1.

What are the key properties of (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-3-benzyl-1-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 100884718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).