(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H22O12 — CID 154699969

IUPAC(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O)cc1OC
InChIInChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1
InChIKeySTGBANHLMLBDFU-FRMANSKWSA-N
MW490.42 g/mol
LogP0.45
Rot. Bonds6

About (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154699969) has the molecular formula C23H22O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154699969
Molecular FormulaC23H22O12
Molecular Weight490.42 g/mol
Exact Mass490.11
IUPAC Name(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2oc3cc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O)cc1OC
InChIInChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1
InChIKeySTGBANHLMLBDFU-FRMANSKWSA-N
XLogP0.45
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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,6R)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162791546
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-(3-methylbut-1-enoxy)chromen-4-one
CID 156774994
(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162966763
6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 149043981
(2S,3S,4S,5R)-6-[4-[7-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91574164
(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)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
3-hydroxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 85260953
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 66790913
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154699969) is (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(-c2oc3cc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O)cc1OC.
What is the InChIKey of (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is STGBANHLMLBDFU-FRMANSKWSA-N. The full InChI is InChI=1S/C23H22O12/c1-31-12-6-3-9(7-14(12)32-2)20-17(26)15(24)11-5-4-10(8-13(11)34-20)33-23-19(28)16(25)18(27)21(35-23)22(29)30/h3-8,16,18-19,21,23,25-28H,1-2H3,(H,29,30)/t16-,18-,19+,21-,23?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 490.42 g/mol, XLogP of 0.45, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).