(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid

C21H18O13S — CID 87127366

IUPAC(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C21H18O13S/c22-10-3-1-9(2-4-10)13-8-31-14-7-11(5-6-12(14)15(13)23)32-21-17(25)16(24)18(34-35(28,29)30)19(33-21)20(26)27/h1-8,16-19,21-22,24-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19+,21-/m1/s1
InChIKeyNCOJULAPQFSKMI-XLIFZOOWSA-N
MW510.43 g/mol
LogP0.26
Rot. Bonds6

About (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid (PubChem CID 87127366) has the molecular formula C21H18O13S and a molecular weight of 510.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
PubChem CID87127366
Molecular FormulaC21H18O13S
Molecular Weight510.43 g/mol
Exact Mass510.05
IUPAC Name(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C21H18O13S/c22-10-3-1-9(2-4-10)13-8-31-14-7-11(5-6-12(14)15(13)23)32-21-17(25)16(24)18(34-35(28,29)30)19(33-21)20(26)27/h1-8,16-19,21-22,24-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19+,21-/m1/s1
InChIKeyNCOJULAPQFSKMI-XLIFZOOWSA-N
XLogP0.26
TPSA210.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-oxo-3-(4-sulfooxyphenyl)chromen-7-yl]oxyoxane-2-carboxylic acid
CID 162817898
(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
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066
(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
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 15098240
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
CID 162818894
3-(4-methoxyphenyl)-7-(3,4,5,6-tetrahydroxyoxan-2-yl)oxychromen-4-one
CID 162818892
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067
Daidzein 7-Sulfate Potassium Salt
CID 169436996
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoate
CID 90657625

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid (CID 87127366) is (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid?
The InChIKey is NCOJULAPQFSKMI-XLIFZOOWSA-N. The full InChI is InChI=1S/C21H18O13S/c22-10-3-1-9(2-4-10)13-8-31-14-7-11(5-6-12(14)15(13)23)32-21-17(25)16(24)18(34-35(28,29)30)19(33-21)20(26)27/h1-8,16-19,21-22,24-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19+,21-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid has a molecular weight of 510.43 g/mol, XLogP of 0.26, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 87127366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).