6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H24O13 — CID 149043981

IUPAC6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2O)cc1OCCO
InChIInChI=1S/C24H24O13/c1-9-2-3-10(6-13(9)34-5-4-25)21-18(29)16(27)15-12(26)7-11(8-14(15)36-21)35-24-20(31)17(28)19(30)22(37-24)23(32)33/h2-3,6-8,17,19-20,22,24-26,28-31H,4-5H2,1H3,(H,32,33)
InChIKeyQIDQMRKOCROOAI-UHFFFAOYSA-N
MW520.44 g/mol
LogP-0.18
Rot. Bonds7

About 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 149043981) has the molecular formula C24H24O13 and a molecular weight of 520.44 g/mol. Its IUPAC name is 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID149043981
Molecular FormulaC24H24O13
Molecular Weight520.44 g/mol
Exact Mass520.12
IUPAC Name6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1ccc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2O)cc1OCCO
InChIInChI=1S/C24H24O13/c1-9-2-3-10(6-13(9)34-5-4-25)21-18(29)16(27)15-12(26)7-11(8-14(15)36-21)35-24-20(31)17(28)19(30)22(37-24)23(32)33/h2-3,6-8,17,19-20,22,24-26,28-31H,4-5H2,1H3,(H,32,33)
InChIKeyQIDQMRKOCROOAI-UHFFFAOYSA-N
XLogP-0.18
TPSA216.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 5-0.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131832478
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 154699992
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21309399
(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
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162970538
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 22524613
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 154497334

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 149043981) is 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1ccc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2O)cc1OCCO.
What is the InChIKey of 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QIDQMRKOCROOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O13/c1-9-2-3-10(6-13(9)34-5-4-25)21-18(29)16(27)15-12(26)7-11(8-14(15)36-21)35-24-20(31)17(28)19(30)22(37-24)23(32)33/h2-3,6-8,17,19-20,22,24-26,28-31H,4-5H2,1H3,(H,32,33).
What are the key properties of 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 520.44 g/mol, XLogP of -0.18, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 149043981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).