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-(methylamino)-3-oxopropanoate

C31H29N3O12 — CID 163179938

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-(methylamino)-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-(methylamino)-3-oxopropanoate (PubChem CID 163179938) has the molecular formula C31H29N3O12 and a molecular weight of 635.58 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-(methylamino)-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-(methylamino)-3-oxopropanoate
• PubChem CID: 163179938
• Molecular Formula: C31H29N3O12
• Molecular Weight: 635.58 g/mol
• Exact Mass: 635.18
• 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-(methylamino)-3-oxopropanoate
• SMILES: CNC(C(=O)[O-])C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O[NH+]2C=C3C=CN=C3C2)C(O)C1O
• InChI: InChI=1S/C31H29N3O12/c1-32-24(29(39)40)30(41)43-14-23-26(37)27(38)28(46-34-11-16-8-9-33-21(16)12-34)31(45-23)44-18-6-7-19-22(10-18)42-13-20(25(19)36)15-2-4-17(35)5-3-15/h2-11,13,23-24,26-28,31-32,35,37-38H,12,14H2,1H3,(H,39,40)
• InChIKey: YSBYRRRIVAJFBL-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 213.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	-2.08
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-(methylamino)-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-(methylamino)-3-oxopropanoate (CID 163179938) 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-(methylamino)-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-(methylamino)-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-(methylamino)-3-oxopropanoate is CNC(C(=O)[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-(methylamino)-3-oxopropanoate?

The InChIKey is YSBYRRRIVAJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O12/c1-32-24(29(39)40)30(41)43-14-23-26(37)27(38)28(46-34-11-16-8-9-33-21(16)12-34)31(45-23)44-18-6-7-19-22(10-18)42-13-20(25(19)36)15-2-4-17(35)5-3-15/h2-11,13,23-24,26-28,31-32,35,37-38H,12,14H2,1H3,(H,39,40).

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-(methylamino)-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-(methylamino)-3-oxopropanoate has a molecular weight of 635.58 g/mol, XLogP of -2.08, 10 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-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 163179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).