4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

C21H20O10 — CID 162939651

About 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid (PubChem CID 162939651) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• PubChem CID: 162939651
• Molecular Formula: C21H20O10
• Molecular Weight: 432.38 g/mol
• Exact Mass: 432.11
• IUPAC Name: 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
• SMILES: O=C(O)c1cc(O)c2c(c1)Cc1cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1C2=O
• InChI: InChI=1S/C21H20O10/c22-7-13-16(24)18(26)19(27)21(31-13)30-12-3-1-2-8-4-9-5-10(20(28)29)6-11(23)14(9)17(25)15(8)12/h1-3,5-6,13,16,18-19,21-24,26-27H,4,7H2,(H,28,29)/t13-,16+,18+,19+,21-/m0/s1
• InChIKey: BFTYKQNKTQANAZ-MYDNMJJSSA-N
• XLogP: -0.60
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The IUPAC name of 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid (CID 162939651) is 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)Cc1cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1C2=O.

What is the InChIKey of 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

The InChIKey is BFTYKQNKTQANAZ-MYDNMJJSSA-N. The full InChI is InChI=1S/C21H20O10/c22-7-13-16(24)18(26)19(27)21(31-13)30-12-3-1-2-8-4-9-5-10(20(28)29)6-11(23)14(9)17(25)15(8)12/h1-3,5-6,13,16,18-19,21-24,26-27H,4,7H2,(H,28,29)/t13-,16+,18+,19+,21-/m0/s1.

What are the key properties of 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid?

4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of -0.60, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid is sourced from PubChem (CID 162939651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).