5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid

C54H36O24 — CID 161272705

About 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid

5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid (PubChem CID 161272705) has the molecular formula C54H36O24 and a molecular weight of 1068.86 g/mol. Its IUPAC name is 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid
• PubChem CID: 161272705
• Molecular Formula: C54H36O24
• Molecular Weight: 1068.86 g/mol
• Exact Mass: 1068.16
• IUPAC Name: 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid
• SMILES: CC(=O)c1c(C)c(C(=O)C2=C(O)c3cc(O)c(O)cc3OC2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12.CC(=O)c1c(C)c(C(=O)C2COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
• InChI: InChI=1S/2C27H18O12/c2*1-8-10(22(32)13-7-38-17-5-15(30)14(29)4-11(17)23(13)33)3-12-24(34)20-18(39-26(12)19(8)9(2)28)6-16(31)25(35)21(20)27(36)37/h3-6,29-31,33,35H,7H2,1-2H3,(H,36,37);3-6,13,29-31,35H,7H2,1-2H3,(H,36,37)
• InChIKey: KQQYVHMZCWTRCJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 420.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.86
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid?

The IUPAC name of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid (CID 161272705) is 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid.

What is the SMILES notation for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid?

The canonical SMILES for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid is CC(=O)c1c(C)c(C(=O)C2=C(O)c3cc(O)c(O)cc3OC2)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12.CC(=O)c1c(C)c(C(=O)C2COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12.

What is the InChIKey of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid?

The InChIKey is KQQYVHMZCWTRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H18O12/c2*1-8-10(22(32)13-7-38-17-5-15(30)14(29)4-11(17)23(13)33)3-12-24(34)20-18(39-26(12)19(8)9(2)28)6-16(31)25(35)21(20)27(36)37/h3-6,29-31,33,35H,7H2,1-2H3,(H,36,37);3-6,13,29-31,35H,7H2,1-2H3,(H,36,37).

What are the key properties of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid?

5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid has a molecular weight of 1068.86 g/mol, XLogP of 6.57, 8 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-(4,6,7-trihydroxy-2H-chromene-3-carbonyl)xanthene-1-carboxylic acid;5-acetyl-7-(6,7-dihydroxy-4-oxo-2,3-dihydrochromene-3-carbonyl)-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 161272705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).