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

C21H18O15S — CID 162875113

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

6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid (PubChem CID 162875113) has the molecular formula C21H18O15S and a molecular weight of 542.43 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 162875113
• Molecular Formula: C21H18O15S
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.04
• IUPAC Name: 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1OS(=O)(=O)O
• InChI: InChI=1S/C21H18O15S/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)34-13)33-21-17(27)16(26)18(36-37(30,31)32)19(35-21)20(28)29/h1-6,16-19,21-24,26-27H,(H,28,29)(H,30,31,32)
• InChIKey: CWLCPGTVYYKODH-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 250.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid (CID 162875113) is 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1OS(=O)(=O)O.

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

The InChIKey is CWLCPGTVYYKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O15S/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)34-13)33-21-17(27)16(26)18(36-37(30,31)32)19(35-21)20(28)29/h1-6,16-19,21-24,26-27H,(H,28,29)(H,30,31,32).

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

6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid has a molecular weight of 542.43 g/mol, XLogP of -0.33, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-3-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 162875113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).