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

C22H22N2O6 — CID 99736291

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

(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 99736291) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 99736291
• Molecular Formula: C22H22N2O6
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.15
• IUPAC Name: (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O
• InChI: InChI=1S/C22H22N2O6/c1-22(21(28)29)16-15(17(23-22)13-9-6-10-14(30-2)18(13)25)19(26)24(20(16)27)11-12-7-4-3-5-8-12/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/t15-,16+,17+,22+/m1/s1
• InChIKey: JBPCTPOQZMYGDS-VLMPBXDWSA-N
• XLogP: 1.69
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 99736291) is (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O.

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

The InChIKey is JBPCTPOQZMYGDS-VLMPBXDWSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-22(21(28)29)16-15(17(23-22)13-9-6-10-14(30-2)18(13)25)19(26)24(20(16)27)11-12-7-4-3-5-8-12/h3-10,15-17,23,25H,11H2,1-2H3,(H,28,29)/t15-,16+,17+,22+/m1/s1.

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

(1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aR)-5-benzyl-1-(2-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 99736291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).