3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate

C30H26N2O13 — CID 163175424

About 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate

3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate (PubChem CID 163175424) has the molecular formula C30H26N2O13 and a molecular weight of 622.54 g/mol. Its IUPAC name is 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate.

Molecular Properties

• Compound Name: 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate
• PubChem CID: 163175424
• Molecular Formula: C30H26N2O13
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.14
• IUPAC Name: 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate
• SMILES: O=C([O-])C(O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O[NH+]2C=C3C=CN=C3C2)C(O)C1O
• InChI: InChI=1S/C30H26N2O13/c33-16-3-1-14(2-4-16)19-12-41-21-9-17(5-6-18(21)23(19)34)43-30-27(45-32-10-15-7-8-31-20(15)11-32)25(36)24(35)22(44-30)13-42-29(40)26(37)28(38)39/h1-10,12,22,24-27,30,33,35-37H,11,13H2,(H,38,39)
• InChIKey: XAYWINGWWJDWDI-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 222.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate?

The IUPAC name of 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate (CID 163175424) is 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate.

What is the SMILES notation for 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate?

The canonical SMILES for 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate is O=C([O-])C(O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O[NH+]2C=C3C=CN=C3C2)C(O)C1O.

What is the InChIKey of 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate?

The InChIKey is XAYWINGWWJDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O13/c33-16-3-1-14(2-4-16)19-12-41-21-9-17(5-6-18(21)23(19)34)43-30-27(45-32-10-15-7-8-31-20(15)11-32)25(36)24(35)22(44-30)13-42-29(40)26(37)28(38)39/h1-10,12,22,24-27,30,33,35-37H,11,13H2,(H,38,39).

What are the key properties of 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate?

3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate has a molecular weight of 622.54 g/mol, XLogP of -2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yloxy)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-2-hydroxy-3-oxopropanoate is sourced from PubChem (CID 163175424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).