3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C38H34N2O12 — CID 163117215

IUPAC3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2c3[nH]ccc3cn2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)CC(=O)O)C(O)C2O)c1
InChIInChI=1S/C38H34N2O12/c1-19-11-20(2)13-23(12-19)33-32-22(9-10-39-32)16-40(33)52-37-36(47)35(46)29(18-49-31(44)15-30(42)43)51-38(37)50-25-7-8-26-28(14-25)48-17-27(34(26)45)21-3-5-24(41)6-4-21/h3-14,16-17,29,35-39,41,46-47H,15,18H2,1-2H3,(H,42,43)
InChIKeyAFUSWYAVNCSWGK-UHFFFAOYSA-N
MW710.69 g/mol
LogP4.07
Rot. Bonds10

About 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163117215) has the molecular formula C38H34N2O12 and a molecular weight of 710.69 g/mol. Its IUPAC name is 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID163117215
Molecular FormulaC38H34N2O12
Molecular Weight710.69 g/mol
Exact Mass710.21
IUPAC Name3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCc1cc(C)cc(-c2c3[nH]ccc3cn2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)CC(=O)O)C(O)C2O)c1
InChIInChI=1S/C38H34N2O12/c1-19-11-20(2)13-23(12-19)33-32-22(9-10-39-32)16-40(33)52-37-36(47)35(46)29(18-49-31(44)15-30(42)43)51-38(37)50-25-7-8-26-28(14-25)48-17-27(34(26)45)21-3-5-24(41)6-4-21/h3-14,16-17,29,35-39,41,46-47H,15,18H2,1-2H3,(H,42,43)
InChIKeyAFUSWYAVNCSWGK-UHFFFAOYSA-N
XLogP4.07
TPSA202.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.69
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 76321812
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 101938909
Npc285354
CID 42607811
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 74819338
1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
CID 162791930
1-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
CID 162791932
3-[[6-[9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162831878
3-[[(2R,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-4'-oxo-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162831879
3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 162833774
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 162833775
[(3S,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 163058455
[(3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
CID 163058456

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163117215) is 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)CC(=O)O)C(O)C2O)c1.
What is the InChIKey of 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is AFUSWYAVNCSWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O12/c1-19-11-20(2)13-23(12-19)33-32-22(9-10-39-32)16-40(33)52-37-36(47)35(46)29(18-49-31(44)15-30(42)43)51-38(37)50-25-7-8-26-28(14-25)48-17-27(34(26)45)21-3-5-24(41)6-4-21/h3-14,16-17,29,35-39,41,46-47H,15,18H2,1-2H3,(H,42,43).
What are the key properties of 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 710.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).