6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H22O11 — CID 154700123

IUPAC6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cccc(-c2oc3ccccc3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)c1OC
InChIInChI=1S/C23H22O11/c1-30-13-9-5-7-11(18(13)31-2)19-20(14(24)10-6-3-4-8-12(10)32-19)33-23-17(27)15(25)16(26)21(34-23)22(28)29/h3-9,15-17,21,23,25-27H,1-2H3,(H,28,29)
InChIKeyYWIFYTGFZNWLSF-UHFFFAOYSA-N
MW474.42 g/mol
LogP0.75
Rot. Bonds6

About 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154700123) has the molecular formula C23H22O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154700123
Molecular FormulaC23H22O11
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cccc(-c2oc3ccccc3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)c1OC
InChIInChI=1S/C23H22O11/c1-30-13-9-5-7-11(18(13)31-2)19-20(14(24)10-6-3-4-8-12(10)32-19)33-23-17(27)15(25)16(26)21(34-23)22(28)29/h3-9,15-17,21,23,25-27H,1-2H3,(H,28,29)
InChIKeyYWIFYTGFZNWLSF-UHFFFAOYSA-N
XLogP0.75
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methoxy-4-oxo-2-phenylchromen-3-yl)oxyoxane-2-carboxylic acid
CID 154700000
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxyoxane-2-carboxylic acid
CID 131838284
(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
3-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676169
(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)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
[2-(2-methoxyphenyl)-4-oxochromen-3-yl] hydrogen carbonate
CID 67869250
(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
2-(2,3-dimethoxyphenyl)-3-hydroxy-5-methoxychromen-4-one
CID 172643077
2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102522459
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 14825643

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154700123) is 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cccc(-c2oc3ccccc3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)c1OC.
What is the InChIKey of 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YWIFYTGFZNWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O11/c1-30-13-9-5-7-11(18(13)31-2)19-20(14(24)10-6-3-4-8-12(10)32-19)33-23-17(27)15(25)16(26)21(34-23)22(28)29/h3-9,15-17,21,23,25-27H,1-2H3,(H,28,29).
What are the key properties of 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154700123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).