methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C28H24N2O7 — CID 92655900

About methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 92655900) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 92655900
• Molecular Formula: C28H24N2O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21
• InChI: InChI=1S/C28H24N2O7/c1-35-27(34)28(17-5-3-2-4-6-17)23-22(24(29-28)16-7-10-19(31)11-8-16)25(32)30(26(23)33)18-9-12-20-21(15-18)37-14-13-36-20/h2-12,15,22-24,29,31H,13-14H2,1H3/t22-,23-,24-,28+/m0/s1
• InChIKey: YFEFDAGKSLPAEF-HXFQDRMMSA-N
• XLogP: 2.68
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
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 methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 92655900) is methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21.

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

The InChIKey is YFEFDAGKSLPAEF-HXFQDRMMSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-35-27(34)28(17-5-3-2-4-6-17)23-22(24(29-28)16-7-10-19(31)11-8-16)25(32)30(26(23)33)18-9-12-20-21(15-18)37-14-13-36-20/h2-12,15,22-24,29,31H,13-14H2,1H3/t22-,23-,24-,28+/m0/s1.

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

methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 92655900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).