[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate

C21H20O13S — CID 162944610

About [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate

[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate (PubChem CID 162944610) has the molecular formula C21H20O13S and a molecular weight of 512.45 g/mol. Its IUPAC name is [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
• PubChem CID: 162944610
• Molecular Formula: C21H20O13S
• Molecular Weight: 512.45 g/mol
• Exact Mass: 512.06
• IUPAC Name: [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
• SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(OS(=O)(=O)O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O
• InChI: InChI=1S/C21H20O13S/c1-7-2-9-14(11(23)3-7)18(26)15-10(16(9)24)4-8(34-35(29,30)31)5-12(15)32-21-20(28)19(27)17(25)13(6-22)33-21/h2-5,13,17,19-23,25,27-28H,6H2,1H3,(H,29,30,31)/t13-,17-,19+,20-,21-/m0/s1
• InChIKey: YJQCYRDCKZTEMM-WFMVXBLUSA-N
• XLogP: -1.16
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	-1.16
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate?

The IUPAC name of [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate (CID 162944610) is [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate.

What is the SMILES notation for [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate?

The canonical SMILES for [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate is Cc1cc(O)c2c(c1)C(=O)c1cc(OS(=O)(=O)O)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1C2=O.

What is the InChIKey of [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate?

The InChIKey is YJQCYRDCKZTEMM-WFMVXBLUSA-N. The full InChI is InChI=1S/C21H20O13S/c1-7-2-9-14(11(23)3-7)18(26)15-10(16(9)24)4-8(34-35(29,30)31)5-12(15)32-21-20(28)19(27)17(25)13(6-22)33-21/h2-5,13,17,19-23,25,27-28H,6H2,1H3,(H,29,30,31)/t13-,17-,19+,20-,21-/m0/s1.

What are the key properties of [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate?

[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate has a molecular weight of 512.45 g/mol, XLogP of -1.16, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate is sourced from PubChem (CID 162944610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).