[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C22H22O13S — CID 102282738

About [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 102282738) has the molecular formula C22H22O13S and a molecular weight of 526.47 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 102282738
• Molecular Formula: C22H22O13S
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.08
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OS(=O)(=O)O)cc3o2)ccc1O
• InChI: InChI=1S/C22H22O13S/c1-32-15-5-9(2-3-11(15)24)14-7-13(26)18-12(25)4-10(6-16(18)33-14)21-22(35-36(29,30)31)20(28)19(27)17(8-23)34-21/h2-7,17,19-25,27-28H,8H2,1H3,(H,29,30,31)/t17-,19-,20+,21+,22-/m1/s1
• InChIKey: CTVBJWAUSZZSLB-MBMVPVEPSA-N
• XLogP: 0.22
• TPSA: 213.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 102282738) is [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is COc1cc(-c2cc(=O)c3c(O)cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OS(=O)(=O)O)cc3o2)ccc1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is CTVBJWAUSZZSLB-MBMVPVEPSA-N. The full InChI is InChI=1S/C22H22O13S/c1-32-15-5-9(2-3-11(15)24)14-7-13(26)18-12(25)4-10(6-16(18)33-14)21-22(35-36(29,30)31)20(28)19(27)17(8-23)34-21/h2-7,17,19-25,27-28H,8H2,1H3,(H,29,30,31)/t17-,19-,20+,21+,22-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 526.47 g/mol, XLogP of 0.22, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 102282738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).