lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate

C22H19LiO13 — CID 131674748

About lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate

lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate (PubChem CID 131674748) has the molecular formula C22H19LiO13 and a molecular weight of 498.32 g/mol. Its IUPAC name is lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate.

Molecular Properties

• Compound Name: lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
• PubChem CID: 131674748
• Molecular Formula: C22H19LiO13
• Molecular Weight: 498.32 g/mol
• Exact Mass: 498.10
• IUPAC Name: lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
• 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.[Li+]
• InChI: InChI=1S/C22H20O13.Li/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;+1/p-1/t7-,14-,19+,20-,21+;/m1./s1
• InChIKey: HOMSROTYBUUQNI-FJASXRKZSA-M
• XLogP: -4.82
• TPSA: 245.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.32
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate?

The IUPAC name of lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate (CID 131674748) is lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate.

What is the SMILES notation for lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate?

The canonical SMILES for lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate 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.[Li+].

What is the InChIKey of lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate?

The InChIKey is HOMSROTYBUUQNI-FJASXRKZSA-M. The full InChI is InChI=1S/C22H20O13.Li/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;+1/p-1/t7-,14-,19+,20-,21+;/m1./s1.

What are the key properties of lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate?

lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate has a molecular weight of 498.32 g/mol, XLogP of -4.82, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate is sourced from PubChem (CID 131674748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).