2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

C12H8O6 — CID 11459297

IUPAC2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1
InChIInChI=1S/C12H8O6/c13-8-2-5-1-6(12(17)18)3-10(15)11(16)7(5)4-9(8)14/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKeyRXQRHIPYRUMSHM-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.01
Rot. Bonds1

About 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 11459297) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID11459297
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1
InChIInChI=1S/C12H8O6/c13-8-2-5-1-6(12(17)18)3-10(15)11(16)7(5)4-9(8)14/h1-4,13-14H,(H,15,16)(H,17,18)
InChIKeyRXQRHIPYRUMSHM-UHFFFAOYSA-N
XLogP1.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-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

Puberulic Acid
CID 592860
Methyl 7-deshydroxypyrogallin-4-carboxylate
CID 5098884
7-Deshydroxypyrogallin-4-carboxylic acid
CID 5098885
Stipitatic acid
CID 20501
4,6-Dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 130407910
Unii-L3Z7U4N28P
CID 5281571
Pyrogallin
CID 822798
2,4,6-Cycloheptatrien-1-one, 3-carboxy-2-hydroxy-
CID 36590
4-Carboxy-2-hydroxy-cis,cis-muconic acid
CID 54675766
(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methylpropenoic acid
CID 25235419
3-Hydroxy-6-oxido-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 54740357
(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid
CID 54692812

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (CID 11459297) is 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is O=C(O)c1cc(=O)c(O)c2cc(O)c(O)cc2c1.
What is the InChIKey of 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is RXQRHIPYRUMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-8-2-5-1-6(12(17)18)3-10(15)11(16)7(5)4-9(8)14/h1-4,13-14H,(H,15,16)(H,17,18).
What are the key properties of 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 1.01, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 11459297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).