(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

C22H20O16S — CID 71563190

About (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 71563190) has the molecular formula C22H20O16S and a molecular weight of 572.45 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 71563190
• Molecular Formula: C22H20O16S
• Molecular Weight: 572.45 g/mol
• Exact Mass: 572.05
• IUPAC Name: (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]4O)c3o2)ccc1O
• InChI: InChI=1S/C22H20O16S/c1-34-13-4-7(2-3-8(13)23)12-6-10(25)14-9(24)5-11(26)17(18(14)35-12)36-22-16(28)19(38-39(31,32)33)15(27)20(37-22)21(29)30/h2-6,15-16,19-20,22-24,26-28H,1H3,(H,29,30)(H,31,32,33)/t15-,16+,19-,20-,22+/m0/s1
• InChIKey: BZRPWIYVBAZBFY-DBKYJMENSA-N
• XLogP: -0.32
• TPSA: 259.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 71563190) is (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is COc1cc(-c2cc(=O)c3c(O)cc(O)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]4O)c3o2)ccc1O.

What is the InChIKey of (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The InChIKey is BZRPWIYVBAZBFY-DBKYJMENSA-N. The full InChI is InChI=1S/C22H20O16S/c1-34-13-4-7(2-3-8(13)23)12-6-10(25)14-9(24)5-11(26)17(18(14)35-12)36-22-16(28)19(38-39(31,32)33)15(27)20(37-22)21(29)30/h2-6,15-16,19-20,22-24,26-28H,1H3,(H,29,30)(H,31,32,33)/t15-,16+,19-,20-,22+/m0/s1.

What are the key properties of (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid has a molecular weight of 572.45 g/mol, XLogP of -0.32, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 71563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).