3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

C12H8O6 — CID 5098885

IUPAC3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1
InChIInChI=1S/C12H8O6/c13-7-2-1-5-3-6(12(17)18)4-8(14)11(16)9(5)10(7)15/h1-4,13,15H,(H,14,16)(H,17,18)
InChIKeyXCSLJQFPTAZKDV-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.01
Rot. Bonds1

About 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid

3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (PubChem CID 5098885) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
PubChem CID5098885
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1
InChIInChI=1S/C12H8O6/c13-7-2-1-5-3-6(12(17)18)4-8(14)11(16)9(5)10(7)15/h1-4,13,15H,(H,14,16)(H,17,18)
InChIKeyXCSLJQFPTAZKDV-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid (CID 5098885) is 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is O=C(O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1.
What is the InChIKey of 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
The InChIKey is XCSLJQFPTAZKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-7-2-1-5-3-6(12(17)18)4-8(14)11(16)9(5)10(7)15/h1-4,13,15H,(H,14,16)(H,17,18).
What are the key properties of 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid?
3,4,5-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 3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid is sourced from PubChem (CID 5098885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).