3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

C16H8O10 — CID 155094595

IUPAC3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
SMILESO=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)cc(O)c(O)c1C2=O
InChIInChI=1S/C16H8O10/c17-4-1-3-7(10(16(25)26)9(4)15(23)24)14(22)8-5(18)2-6(19)13(21)11(8)12(3)20/h1-2,17-19,21H,(H,23,24)(H,25,26)
InChIKeyZVANIOBVWCBRRS-UHFFFAOYSA-N
MW360.23 g/mol
LogP0.68
Rot. Bonds2

About 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid (PubChem CID 155094595) has the molecular formula C16H8O10 and a molecular weight of 360.23 g/mol. Its IUPAC name is 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
PubChem CID155094595
Molecular FormulaC16H8O10
Molecular Weight360.23 g/mol
Exact Mass360.01
IUPAC Name3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
SMILESO=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)cc(O)c(O)c1C2=O
InChIInChI=1S/C16H8O10/c17-4-1-3-7(10(16(25)26)9(4)15(23)24)14(22)8-5(18)2-6(19)13(21)11(8)12(3)20/h1-2,17-19,21H,(H,23,24)(H,25,26)
InChIKeyZVANIOBVWCBRRS-UHFFFAOYSA-N
XLogP0.68
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

CID 3220
CID 3220
CID 6293
CID 6293
CID 10168
CID 10168
CID 14749
CID 14749
CID 6683
CID 6683
CID 10255083
CID 10255083
CID 10163
CID 10163
CID 5004
CID 5004
CID 122635
CID 122635
CID 196978
CID 196978
CID 155011
CID 155011
CID 14950
CID 14950

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The IUPAC name of 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid (CID 155094595) is 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The canonical SMILES for 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid is O=C(O)c1c(O)cc2c(c1C(=O)O)C(=O)c1c(O)cc(O)c(O)c1C2=O.
What is the InChIKey of 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The InChIKey is ZVANIOBVWCBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8O10/c17-4-1-3-7(10(16(25)26)9(4)15(23)24)14(22)8-5(18)2-6(19)13(21)11(8)12(3)20/h1-2,17-19,21H,(H,23,24)(H,25,26).
What are the key properties of 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid has a molecular weight of 360.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8-tetrahydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid is sourced from PubChem (CID 155094595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).