(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C28H24N3O7+ — CID 2161968

About (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 2161968) has the molecular formula C28H24N3O7+ and a molecular weight of 514.51 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 2161968
• Molecular Formula: C28H24N3O7+
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.16
• IUPAC Name: (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• SMILES: O=C1[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H23N3O7/c32-19-7-5-14(10-20(19)33)9-18-23-24(28(30-18)16-3-1-2-4-17(16)29-27(28)36)26(35)31(25(23)34)12-15-6-8-21-22(11-15)38-13-37-21/h1-8,10-11,18,23-24,30,32-33H,9,12-13H2,(H,29,36)/p+1/t18-,23+,24-,28-/m0/s1
• InChIKey: ZQPXWJIOSBNZKO-CKXGOFNASA-O
• XLogP: 0.96
• TPSA: 142.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 2161968) is (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is O=C1[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2.

What is the InChIKey of (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ZQPXWJIOSBNZKO-CKXGOFNASA-O. The full InChI is InChI=1S/C28H23N3O7/c32-19-7-5-14(10-20(19)33)9-18-23-24(28(30-18)16-3-1-2-4-17(16)29-27(28)36)26(35)31(25(23)34)12-15-6-8-21-22(11-15)38-13-37-21/h1-8,10-11,18,23-24,30,32-33H,9,12-13H2,(H,29,36)/p+1/t18-,23+,24-,28-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 514.51 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 2161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).