5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid

C33H22O14 — CID 12044932

About 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid

5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid (PubChem CID 12044932) has the molecular formula C33H22O14 and a molecular weight of 642.53 g/mol. Its IUPAC name is 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid
• PubChem CID: 12044932
• Molecular Formula: C33H22O14
• Molecular Weight: 642.53 g/mol
• Exact Mass: 642.10
• IUPAC Name: 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid
• SMILES: CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O
• InChI: InChI=1S/C33H22O14/c1-10(34)14-6-18-30(43)26-23(9-22(40)31(44)27(26)33(45)46)47-32(18)24(12(3)36)25(14)13-4-15(11(2)35)28(41)17(5-13)29(42)16-7-20(38)21(39)8-19(16)37/h4-9,37-41,44H,1-3H3,(H,45,46)
• InChIKey: IWOZCHGELICGNJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 257.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.53
LogP ≤ 5	4.38
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid?

The IUPAC name of 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid (CID 12044932) is 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid.

What is the SMILES notation for 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid?

The canonical SMILES for 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid is CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4c(C(=O)O)c(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O.

What is the InChIKey of 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid?

The InChIKey is IWOZCHGELICGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O14/c1-10(34)14-6-18-30(43)26-23(9-22(40)31(44)27(26)33(45)46)47-32(18)24(12(3)36)25(14)13-4-15(11(2)35)28(41)17(5-13)29(42)16-7-20(38)21(39)8-19(16)37/h4-9,37-41,44H,1-3H3,(H,45,46).

What are the key properties of 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid?

5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid has a molecular weight of 642.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 12044932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).