3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

C22H20O12 — CID 38357755

About 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid (PubChem CID 38357755) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
• PubChem CID: 38357755
• Molecular Formula: C22H20O12
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1C2=O
• InChI: InChI=1S/C22H20O12/c1-6-13-9(4-11(25)14(6)21(31)32)16(26)8-2-7(3-10(24)15(8)18(13)28)33-22-20(30)19(29)17(27)12(5-23)34-22/h2-4,12,17,19-20,22-25,27,29-30H,5H2,1H3,(H,31,32)/t12-,17-,19-,20+,22-/m1/s1
• InChIKey: FUGJERGQMXNXND-UTKDNAPJSA-N
• XLogP: -0.94
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The IUPAC name of 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid (CID 38357755) is 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid.

What is the SMILES notation for 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The canonical SMILES for 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1C2=O.

What is the InChIKey of 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

The InChIKey is FUGJERGQMXNXND-UTKDNAPJSA-N. The full InChI is InChI=1S/C22H20O12/c1-6-13-9(4-11(25)14(6)21(31)32)16(26)8-2-7(3-10(24)15(8)18(13)28)33-22-20(30)19(29)17(27)12(5-23)34-22/h2-4,12,17,19-20,22-25,27,29-30H,5H2,1H3,(H,31,32)/t12-,17-,19-,20+,22-/m1/s1.

What are the key properties of 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid?

3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid has a molecular weight of 476.39 g/mol, XLogP of -0.94, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid is sourced from PubChem (CID 38357755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).