4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid

C19H12O8 — CID 26248

💊View drug profile → diacerein
IUPAC4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
InChIKeyTYNLGDBUJLVSMA-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.01
Rot. Bonds3

About 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid

4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 26248) has the molecular formula C19H12O8 and a molecular weight of 368.30 g/mol. Its IUPAC name is 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID26248
Molecular FormulaC19H12O8
Molecular Weight368.30 g/mol
Exact Mass368.05
IUPAC Name4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIInChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
InChIKeyTYNLGDBUJLVSMA-UHFFFAOYSA-N
XLogP2.01
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rhein
CID 10168
Physcion
CID 10639
Flavone-8-Acetic Acid
CID 55748
5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
Mollugin
CID 124219
Damnacanthal
CID 2948
eta-Pyrromycinone
CID 120369
Phenyl 1-hydroxy-2-naphthoate
CID 67236
Oxepinac
CID 41531
Pulmatin
CID 442731
Rubiadin 1-methyl ether
CID 96191
Rheinanthrone
CID 119396

Frequently Asked Questions

What is the IUPAC name of 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid (CID 26248) is 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O.
What is the InChIKey of 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is TYNLGDBUJLVSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25).
What are the key properties of 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid?
4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 368.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 26248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).