(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H18O16S — CID 163052707

About (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163052707) has the molecular formula C21H18O16S and a molecular weight of 558.43 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163052707
• Molecular Formula: C21H18O16S
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.03
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OS(=O)(=O)O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H18O16S/c22-8-2-1-6(3-9(8)23)17-18(35-21-16(28)14(26)15(27)19(36-21)20(29)30)13(25)12-10(24)4-7(5-11(12)34-17)37-38(31,32)33/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15-,16+,19-,21-/m1/s1
• InChIKey: UZHUMGQOPXDLRD-NESBCBRFSA-N
• XLogP: -0.97
• TPSA: 270.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163052707) is (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OS(=O)(=O)O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UZHUMGQOPXDLRD-NESBCBRFSA-N. The full InChI is InChI=1S/C21H18O16S/c22-8-2-1-6(3-9(8)23)17-18(35-21-16(28)14(26)15(27)19(36-21)20(29)30)13(25)12-10(24)4-7(5-11(12)34-17)37-38(31,32)33/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15-,16+,19-,21-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 558.43 g/mol, XLogP of -0.97, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-sulfooxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163052707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).