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

C27H24N2O7S — CID 25322100

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

methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25322100) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 25322100
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21
• InChI: InChI=1S/C27H24N2O7S/c1-34-26(33)27(14-15-4-7-17(30)8-5-15)22-21(23(28-27)20-3-2-12-37-20)24(31)29(25(22)32)16-6-9-18-19(13-16)36-11-10-35-18/h2-9,12-13,21-23,28,30H,10-11,14H2,1H3/t21-,22+,23-,27-/m0/s1
• InChIKey: SWAGACNLJXQZTJ-GIRPNKPCSA-N
• XLogP: 2.83
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
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 methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25322100) is methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(O)cc2)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21.

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

The InChIKey is SWAGACNLJXQZTJ-GIRPNKPCSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-34-26(33)27(14-15-4-7-17(30)8-5-15)22-21(23(28-27)20-3-2-12-37-20)24(31)29(25(22)32)16-6-9-18-19(13-16)36-11-10-35-18/h2-9,12-13,21-23,28,30H,10-11,14H2,1H3/t21-,22+,23-,27-/m0/s1.

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

methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,3aS,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25322100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).