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

C21H18O11 — CID 90925259

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(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
InChIKeyIOJNOBYNWXBNBY-ZFORQUDYSA-N
MW446.36 g/mol
LogP0.14
Rot. Bonds4

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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid (PubChem CID 90925259) has the molecular formula C21H18O11 and a molecular weight of 446.36 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
PubChem CID90925259
Molecular FormulaC21H18O11
Molecular Weight446.36 g/mol
Exact Mass446.08
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(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
InChIKeyIOJNOBYNWXBNBY-ZFORQUDYSA-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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
(2R,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124934066
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
CID 87645467
(2S,3S,4S,5R)-6-[3-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 68651673
(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
3-[4-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 101483157
(2S,3R,4S,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990661
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] dihydrogen phosphate
CID 91573252
5,7-dihydroxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 40782074

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid (CID 90925259) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid?
The InChIKey is IOJNOBYNWXBNBY-ZFORQUDYSA-N. The full InChI is InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(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,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-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,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 90925259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).