5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid

C21H20O13S — CID 74085883

About 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid

5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid (PubChem CID 74085883) has the molecular formula C21H20O13S and a molecular weight of 512.45 g/mol. Its IUPAC name is 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid.

Molecular Properties

• Compound Name: 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid
• PubChem CID: 74085883
• Molecular Formula: C21H20O13S
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.06
• IUPAC Name: 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid
• SMILES: O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccccc2)oc2c(S(=O)(=O)O)c(O)cc(O)c12
• InChI: InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31)
• InChIKey: IFHBLQSSJDMWJS-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 224.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	7
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 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid?

The IUPAC name of 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid (CID 74085883) is 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid.

What is the SMILES notation for 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid?

The canonical SMILES for 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid is O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccccc2)oc2c(S(=O)(=O)O)c(O)cc(O)c12.

What is the InChIKey of 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid?

The InChIKey is IFHBLQSSJDMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31).

What are the key properties of 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid?

5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid has a molecular weight of 512.45 g/mol, XLogP of -0.70, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-4-oxo-2-phenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid is sourced from PubChem (CID 74085883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).