aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate

C22H17AlO13 — CID 91886390

About aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate

aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate (PubChem CID 91886390) has the molecular formula C22H17AlO13 and a molecular weight of 516.35 g/mol. Its IUPAC name is aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate.

Molecular Properties

• Compound Name: aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
• PubChem CID: 91886390
• Molecular Formula: C22H17AlO13
• Molecular Weight: 516.35 g/mol
• Exact Mass: 516.05
• IUPAC Name: aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate
• SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c([O-])c1C2=O.[Al+3]
• InChI: InChI=1S/C22H20O13.Al/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);/q;+3/p-3/t7-,14-,19+,20-,21+;/m1./s1
• InChIKey: SHJRELLQRVIXBR-FJASXRKZSA-K
• XLogP: -3.47
• TPSA: 251.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate?

The IUPAC name of aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate (CID 91886390) is aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate.

What is the SMILES notation for aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate?

The canonical SMILES for aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c([O-])c1C2=O.[Al+3].

What is the InChIKey of aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate?

The InChIKey is SHJRELLQRVIXBR-FJASXRKZSA-K. The full InChI is InChI=1S/C22H20O13.Al/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21;/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34);/q;+3/p-3/t7-,14-,19+,20-,21+;/m1./s1.

What are the key properties of aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate?

aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate has a molecular weight of 516.35 g/mol, XLogP of -3.47, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum 6-carboxy-7-hydroxy-5-methyl-9,10-dioxo-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-1,2,4-triolate is sourced from PubChem (CID 91886390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).