[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate

C21H18O14S — CID 87645467

IUPAC[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
SMILESO=C(Oc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12)[C@H]1OC(OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O14S/c22-9-3-1-8(2-4-9)11-7-32-12-5-10(23)6-13(14(12)15(11)24)33-20(28)19-17(26)16(25)18(27)21(34-19)35-36(29,30)31/h1-7,16-19,21-23,25-27H,(H,29,30,31)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyXCCNTCLQRFXPKR-DAZJWRSOSA-N
MW526.43 g/mol
LogP-0.60
Rot. Bonds5

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

[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate (PubChem CID 87645467) has the molecular formula C21H18O14S and a molecular weight of 526.43 g/mol. Its IUPAC name is [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate.

Molecular Properties

Compound Name[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
PubChem CID87645467
Molecular FormulaC21H18O14S
Molecular Weight526.43 g/mol
Exact Mass526.04
IUPAC Name[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
SMILESO=C(Oc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12)[C@H]1OC(OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H18O14S/c22-9-3-1-8(2-4-9)11-7-32-12-5-10(23)6-13(14(12)15(11)24)33-20(28)19-17(26)16(25)18(27)21(34-19)35-36(29,30)31/h1-7,16-19,21-23,25-27H,(H,29,30,31)/t16-,17-,18+,19-,21?/m0/s1
InChIKeyXCCNTCLQRFXPKR-DAZJWRSOSA-N
XLogP-0.60
TPSA230.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate 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-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
CID 90925259
7-hydroxy-3-(4-hydroxyphenyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 69163428
(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,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124934066
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-sulfooxyoxane-2-carboxylic acid
CID 87127366
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] dihydrogen phosphate
CID 91573252
CID 66722646
CID 66722646
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
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
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
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
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 [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?
The IUPAC name of [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate (CID 87645467) is [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate.
What is the SMILES notation for [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?
The canonical SMILES for [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate is O=C(Oc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12)[C@H]1OC(OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?
The InChIKey is XCCNTCLQRFXPKR-DAZJWRSOSA-N. The full InChI is InChI=1S/C21H18O14S/c22-9-3-1-8(2-4-9)11-7-32-12-5-10(23)6-13(14(12)15(11)24)33-20(28)19-17(26)16(25)18(27)21(34-19)35-36(29,30)31/h1-7,16-19,21-23,25-27H,(H,29,30,31)/t16-,17-,18+,19-,21?/m0/s1.
What are the key properties of [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate has a molecular weight of 526.43 g/mol, XLogP of -0.60, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 87645467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).