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

C22H20O14 — CID 163066129

IUPAC(2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@](CO)(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O
InChIInChI=1S/C22H20O14/c23-7-21(20(31)22(32,33)18(28)17(36-21)19(29)30)35-13-6-12-14(16(27)15(13)26)10(25)5-11(34-12)8-1-3-9(24)4-2-8/h1-6,17-18,20,23-24,26-28,31-33H,7H2,(H,29,30)/t17-,18+,20-,21-/m0/s1
InChIKeyFXAMSMGOAAAUQF-YHELAOLJSA-N
MW508.39 g/mol
LogP-1.47
Rot. Bonds5

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

(2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (PubChem CID 163066129) has the molecular formula C22H20O14 and a molecular weight of 508.39 g/mol. Its IUPAC name is (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
PubChem CID163066129
Molecular FormulaC22H20O14
Molecular Weight508.39 g/mol
Exact Mass508.09
IUPAC Name(2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@](CO)(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O
InChIInChI=1S/C22H20O14/c23-7-21(20(31)22(32,33)18(28)17(36-21)19(29)30)35-13-6-12-14(16(27)15(13)26)10(25)5-11(34-12)8-1-3-9(24)4-2-8/h1-6,17-18,20,23-24,26-28,31-33H,7H2,(H,29,30)/t17-,18+,20-,21-/m0/s1
InChIKeyFXAMSMGOAAAUQF-YHELAOLJSA-N
XLogP-1.47
TPSA247.81 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 5-1.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (CID 163066129) is (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@](CO)(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O.
What is the InChIKey of (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The InChIKey is FXAMSMGOAAAUQF-YHELAOLJSA-N. The full InChI is InChI=1S/C22H20O14/c23-7-21(20(31)22(32,33)18(28)17(36-21)19(29)30)35-13-6-12-14(16(27)15(13)26)10(25)5-11(34-12)8-1-3-9(24)4-2-8/h1-6,17-18,20,23-24,26-28,31-33H,7H2,(H,29,30)/t17-,18+,20-,21-/m0/s1.
What are the key properties of (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
(2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid has a molecular weight of 508.39 g/mol, XLogP of -1.47, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163066129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).