3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid

C22H22O12 — CID 87271257

About 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid

3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid (PubChem CID 87271257) has the molecular formula C22H22O12 and a molecular weight of 478.41 g/mol. Its IUPAC name is 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
• PubChem CID: 87271257
• Molecular Formula: C22H22O12
• Molecular Weight: 478.41 g/mol
• Exact Mass: 478.11
• IUPAC Name: 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
• SMILES: Cc1c2c(cc(O)c1C(=O)O)C(=O)c1c(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c1C2
• InChI: InChI=1S/C22H22O12/c1-5-6-2-8-12(14(25)7(6)3-9(24)11(5)22(32)33)17(28)18(29)13(15(8)26)21-20(31)19(30)16(27)10(4-23)34-21/h3,10,16,19-21,23-24,26-31H,2,4H2,1H3,(H,32,33)
• InChIKey: LBUUIJJSFMZTMV-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 225.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.41
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid?

The IUPAC name of 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid (CID 87271257) is 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid.

What is the SMILES notation for 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid?

The canonical SMILES for 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid is Cc1c2c(cc(O)c1C(=O)O)C(=O)c1c(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c1C2.

What is the InChIKey of 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid?

The InChIKey is LBUUIJJSFMZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O12/c1-5-6-2-8-12(14(25)7(6)3-9(24)11(5)22(32)33)17(28)18(29)13(15(8)26)21-20(31)19(30)16(27)10(4-23)34-21/h3,10,16,19-21,23-24,26-31H,2,4H2,1H3,(H,32,33).

What are the key properties of 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid?

3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid has a molecular weight of 478.41 g/mol, XLogP of -0.83, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid is sourced from PubChem (CID 87271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).