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

C28H28O18 — CID 163004123

IUPAC(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O
InChIInChI=1S/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18+,19-,20-,21-,22-,23-,24+,27+,28-/m1/s1
InChIKeyMEUYKMSNZLTEBE-ROCJMGMDSA-N
MW652.51 g/mol
LogP-1.93
Rot. Bonds8

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

(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163004123) has the molecular formula C28H28O18 and a molecular weight of 652.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163004123
Molecular FormulaC28H28O18
Molecular Weight652.51 g/mol
Exact Mass652.13
IUPAC Name(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O
InChIInChI=1S/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18+,19-,20-,21-,22-,23-,24+,27+,28-/m1/s1
InChIKeyMEUYKMSNZLTEBE-ROCJMGMDSA-N
XLogP-1.93
TPSA292.57 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 5-1.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-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

6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162903781
(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 71421460
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162932274
7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 102153793
(2S,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4S,5S,6R)-2-carboxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162964517
(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 163166751
(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15478940
(2S,3R,4R,5S,6S)-6-[(2R,3R,4S,5S,6R)-2-carboxy-6-[2-[4-[(2S,3S,4R,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163045313
7-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 163045216
(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
(3S,6S)-6-[2-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-methoxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70698919
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 101429691

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163004123) is (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is MEUYKMSNZLTEBE-ROCJMGMDSA-N. The full InChI is InChI=1S/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18+,19-,20-,21-,22-,23-,24+,27+,28-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 652.51 g/mol, XLogP of -1.93, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).