2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid

C24H23O14+ — CID 102326854

IUPAC2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C24H22O14/c1-33-14-3-9(4-15(34-2)18(14)27)21-16(7-11-12(26)5-10(25)6-13(11)36-21)37-24-20(29)19(28)17(38-24)8-35-23(32)22(30)31/h3-7,17,19-20,24,28-29H,8H2,1-2H3,(H3-,25,26,27,30,31)/p+1/t17-,19+,20-,24-/m1/s1
InChIKeyWVFVWEOFXLMKLY-SSYAZSBWSA-O
MW535.43 g/mol
LogP0.97
Rot. Bonds7

About 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid

2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid (PubChem CID 102326854) has the molecular formula C24H23O14+ and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid
PubChem CID102326854
Molecular FormulaC24H23O14+
Molecular Weight535.43 g/mol
Exact Mass535.11
IUPAC Name2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIInChI=1S/C24H22O14/c1-33-14-3-9(4-15(34-2)18(14)27)21-16(7-11-12(26)5-10(25)6-13(11)36-21)37-24-20(29)19(28)17(38-24)8-35-23(32)22(30)31/h3-7,17,19-20,24,28-29H,8H2,1-2H3,(H3-,25,26,27,30,31)/p+1/t17-,19+,20-,24-/m1/s1
InChIKeyWVFVWEOFXLMKLY-SSYAZSBWSA-O
XLogP0.97
TPSA212.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
CID 71775335
(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94856050
[(2R,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 157009726
3-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 154497173
(3R,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 135030653
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 132569542
[6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74977095
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102402393
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride
CID 166642510
3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 101371509
3-oxo-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 163193475
(2R,4S,5S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159137830

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid?
The IUPAC name of 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid (CID 102326854) is 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid is COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H](O)[C@H]2O)cc(OC)c1O.
What is the InChIKey of 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid?
The InChIKey is WVFVWEOFXLMKLY-SSYAZSBWSA-O. The full InChI is InChI=1S/C24H22O14/c1-33-14-3-9(4-15(34-2)18(14)27)21-16(7-11-12(26)5-10(25)6-13(11)36-21)37-24-20(29)19(28)17(38-24)8-35-23(32)22(30)31/h3-7,17,19-20,24,28-29H,8H2,1-2H3,(H3-,25,26,27,30,31)/p+1/t17-,19+,20-,24-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid?
2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid has a molecular weight of 535.43 g/mol, XLogP of 0.97, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoacetic acid is sourced from PubChem (CID 102326854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).