(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C21H18O11 — CID 21309393

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyZUWLOUKBEQEHEC-DAZJWRSOSA-N
MW446.36 g/mol
LogP0.14
Rot. Bonds4

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 21309393) has the molecular formula C21H18O11 and a molecular weight of 446.36 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID21309393
Molecular FormulaC21H18O11
Molecular Weight446.36 g/mol
Exact Mass446.08
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyZUWLOUKBEQEHEC-DAZJWRSOSA-N
XLogP0.14
TPSA187.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

5-hydroxy-2-(2-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162793732
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102402321
(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
(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
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 162886031
(2R,3R,4R,5R,6S)-6-[2-[(2S,3R,4S,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162850053
(2S,3S,4R,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 22524508
3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 162986364
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
(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,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 21309393) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4O)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is ZUWLOUKBEQEHEC-DAZJWRSOSA-N. The full InChI is InChI=1S/C21H18O11/c22-10-4-2-1-3-9(10)13-7-12(24)15-11(23)5-8(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 446.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 21309393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).