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

C29H38N3O10+ — CID 163170932

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

10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163170932) has the molecular formula C29H38N3O10+ and a molecular weight of 588.63 g/mol. Its IUPAC name is 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163170932
• Molecular Formula: C29H38N3O10+
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.26
• IUPAC Name: 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: CNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C29H37N3O10/c1-15-8-20(34)18-9-17-10-23(42-39-14-22(36)26(38)25(37)21(35)13-33)29(2,5-7-30-3)41-27(17)24(28(18)40-15)32-11-16-4-6-31-19(16)12-32/h4,6,8-9,11,21-23,25-26,30,33,35-38H,5,7,10,12-14H2,1-3H3/p+1
• InChIKey: VIUWMLICFIREQK-UHFFFAOYSA-O
• XLogP: -1.46
• TPSA: 187.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	-1.46
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 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one?

The IUPAC name of 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163170932) is 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one.

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

The canonical SMILES for 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one is CNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO.

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

The InChIKey is VIUWMLICFIREQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37N3O10/c1-15-8-20(34)18-9-17-10-23(42-39-14-22(36)26(38)25(37)21(35)13-33)29(2,5-7-30-3)41-27(17)24(28(18)40-15)32-11-16-4-6-31-19(16)12-32/h4,6,8-9,11,21-23,25-26,30,33,35-38H,5,7,10,12-14H2,1-3H3/p+1.

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

10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 588.63 g/mol, XLogP of -1.46, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-2-[2-(methylamino)ethyl]-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163170932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).