potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate

C20H21KO11S — CID 23679294

About potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate

potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate (PubChem CID 23679294) has the molecular formula C20H21KO11S and a molecular weight of 508.54 g/mol. Its IUPAC name is potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate.

Molecular Properties

• Compound Name: potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate
• PubChem CID: 23679294
• Molecular Formula: C20H21KO11S
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.04
• IUPAC Name: potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate
• SMILES: O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H]1CO.[K+]
• InChI: InChI=1S/C20H22O11S.K/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11;/h1-9,16-25H,10H2,(H,26,27,28);/q;+1/p-1/b2-1-;/t16-,17-,18-,19-,20-;/m1./s1
• InChIKey: QIORKINAMLSNHA-LLQQIDOTSA-M
• XLogP: -3.06
• TPSA: 186.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate?

The IUPAC name of potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate (CID 23679294) is potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate.

What is the SMILES notation for potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate?

The canonical SMILES for potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate is O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc(O)cc(/C=C\c3ccc(O)cc3)c2)O[C@@H]1CO.[K+].

What is the InChIKey of potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate?

The InChIKey is QIORKINAMLSNHA-LLQQIDOTSA-M. The full InChI is InChI=1S/C20H22O11S.K/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11;/h1-9,16-25H,10H2,(H,26,27,28);/q;+1/p-1/b2-1-;/t16-,17-,18-,19-,20-;/m1./s1.

What are the key properties of potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate?

potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate has a molecular weight of 508.54 g/mol, XLogP of -3.06, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] sulfate is sourced from PubChem (CID 23679294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).