4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

C23H18O14 — CID 162981115

About 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid (PubChem CID 162981115) has the molecular formula C23H18O14 and a molecular weight of 518.38 g/mol. Its IUPAC name is 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
• PubChem CID: 162981115
• Molecular Formula: C23H18O14
• Molecular Weight: 518.38 g/mol
• Exact Mass: 518.07
• IUPAC Name: 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
• SMILES: O=C(O)C(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(C(=O)O)cc2C3=O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H18O14/c24-10-5-7(20(30)31)4-9-13(10)17(27)14-8(15(9)25)2-1-3-11(14)36-23-19(29)18(28)16(26)12(37-23)6-35-22(34)21(32)33/h1-5,12,16,18-19,23-24,26,28-29H,6H2,(H,30,31)(H,32,33)/t12-,16+,18-,19-,23-/m1/s1
• InChIKey: DQJNCXBYABUAPU-WTYIQBFZSA-N
• XLogP: -1.32
• TPSA: 234.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The IUPAC name of 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid (CID 162981115) is 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid is O=C(O)C(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(C(=O)O)cc2C3=O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The InChIKey is DQJNCXBYABUAPU-WTYIQBFZSA-N. The full InChI is InChI=1S/C23H18O14/c24-10-5-7(20(30)31)4-9-13(10)17(27)14-8(15(9)25)2-1-3-11(14)36-23-19(29)18(28)16(26)12(37-23)6-35-22(34)21(32)33/h1-5,12,16,18-19,23-24,26,28-29H,6H2,(H,30,31)(H,32,33)/t12-,16+,18-,19-,23-/m1/s1.

What are the key properties of 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid has a molecular weight of 518.38 g/mol, XLogP of -1.32, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-9,10-dioxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid is sourced from PubChem (CID 162981115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).