4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C32H40N3O11+ — CID 163126986

About 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163126986) has the molecular formula C32H40N3O11+ and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 163126986
• Molecular Formula: C32H40N3O11+
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.27
• IUPAC Name: 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• SMILES: Cc1cc(=O)c2cc3c(c([NH+]4C=C5N=CC=C5C4)c2o1)OC(C)(CCC1CNC(=O)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3
• InChI: InChI=1S/C32H39N3O11/c1-16-7-22(37)20-9-19-10-25(46-43-15-24(39)29(42)28(41)23(38)14-36)32(2,5-3-17-8-26(40)34-11-17)45-30(19)27(31(20)44-16)35-12-18-4-6-33-21(18)13-35/h4,6-7,9,13,17,23-25,28-29,36,38-39,41-42H,3,5,8,10-12,14-15H2,1-2H3,(H,34,40)/p+1
• InChIKey: DRPAYCPUFKZWRH-UHFFFAOYSA-O
• XLogP: -1.15
• TPSA: 204.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163126986) is 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5N=CC=C5C4)c2o1)OC(C)(CCC1CNC(=O)C1)C(OOCC(O)C(O)C(O)C(O)CO)C3.

What is the InChIKey of 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The InChIKey is DRPAYCPUFKZWRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39N3O11/c1-16-7-22(37)20-9-19-10-25(46-43-15-24(39)29(42)28(41)23(38)14-36)32(2,5-3-17-8-26(40)34-11-17)45-30(19)27(31(20)44-16)35-12-18-4-6-33-21(18)13-35/h4,6-7,9,13,17,23-25,28-29,36,38-39,41-42H,3,5,8,10-12,14-15H2,1-2H3,(H,34,40)/p+1.

What are the key properties of 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 642.68 g/mol, XLogP of -1.15, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163126986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).