3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate

C39H36N2O13 — CID 163131390

About 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate

3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate (PubChem CID 163131390) has the molecular formula C39H36N2O13 and a molecular weight of 740.72 g/mol. Its IUPAC name is 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate.

Molecular Properties

• Compound Name: 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate
• PubChem CID: 163131390
• Molecular Formula: C39H36N2O13
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.22
• IUPAC Name: 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate
• SMILES: Cc1cc(C)cc(C2=C3N=CC=C3C[NH+]2O[C@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@]2(O)CO)c1
• InChI: InChI=1S/C39H36N2O13/c1-20-11-21(2)13-24(12-20)34-33-23(9-10-40-33)16-41(34)54-37-38(53-30(36(48)39(37,49)19-42)18-51-32(46)15-31(44)45)52-26-7-8-27-29(14-26)50-17-28(35(27)47)22-3-5-25(43)6-4-22/h3-14,17,30,36-38,42-43,48-49H,15-16,18-19H2,1-2H3,(H,44,45)/t30-,36-,37-,38-,39+/m0/s1
• InChIKey: GHEFWXNBFOTSST-TYCSZTLQSA-N
• XLogP: 0.23
• TPSA: 222.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	0.23
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-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate?

The IUPAC name of 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate (CID 163131390) is 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate.

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

The canonical SMILES for 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate is Cc1cc(C)cc(C2=C3N=CC=C3C[NH+]2O[C@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@]2(O)CO)c1.

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

The InChIKey is GHEFWXNBFOTSST-TYCSZTLQSA-N. The full InChI is InChI=1S/C39H36N2O13/c1-20-11-21(2)13-24(12-20)34-33-23(9-10-40-33)16-41(34)54-37-38(53-30(36(48)39(37,49)19-42)18-51-32(46)15-31(44)45)52-26-7-8-27-29(14-26)50-17-28(35(27)47)22-3-5-25(43)6-4-22/h3-14,17,30,36-38,42-43,48-49H,15-16,18-19H2,1-2H3,(H,44,45)/t30-,36-,37-,38-,39+/m0/s1.

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

3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate has a molecular weight of 740.72 g/mol, XLogP of 0.23, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,4R,5R,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoate is sourced from PubChem (CID 163131390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).