3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid

C21H18O10 — CID 131838284

IUPAC3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3ccccc3c2=O)C(O)C(O)C1O
InChIInChI=1S/C21H18O10/c22-10-7-5-9(6-8-10)17-18(13(23)11-3-1-2-4-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)
InChIKeySJDCPSVIXJWGOE-UHFFFAOYSA-N
MW430.37 g/mol
LogP0.44
Rot. Bonds4

About 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 131838284) has the molecular formula C21H18O10 and a molecular weight of 430.37 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
PubChem CID131838284
Molecular FormulaC21H18O10
Molecular Weight430.37 g/mol
Exact Mass430.09
IUPAC Name3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3ccccc3c2=O)C(O)C(O)C1O
InChIInChI=1S/C21H18O10/c22-10-7-5-9(6-8-10)17-18(13(23)11-3-1-2-4-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)
InChIKeySJDCPSVIXJWGOE-UHFFFAOYSA-N
XLogP0.44
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
CID 162967035
3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
CID 74978070
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxane-2-carboxylic acid
CID 102153659
6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154700123
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162959707
(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124708186
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxyoxane-2-carboxylic acid
CID 154699789
(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 68651673
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 132533499

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid (CID 131838284) is 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3ccccc3c2=O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is SJDCPSVIXJWGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O10/c22-10-7-5-9(6-8-10)17-18(13(23)11-3-1-2-4-12(11)29-17)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28).
What are the key properties of 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131838284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).