4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

C8H6O6 — CID 592860

IUPAC4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c(=O)c1
InChIInChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)
InChIKeyRRDGXYZZWSIADF-UHFFFAOYSA-N
MW198.13 g/mol
LogP-0.14
Rot. Bonds1

About 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 592860) has the molecular formula C8H6O6 and a molecular weight of 198.13 g/mol. Its IUPAC name is 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID592860
Molecular FormulaC8H6O6
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c(=O)c1
InChIInChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)
InChIKeyRRDGXYZZWSIADF-UHFFFAOYSA-N
XLogP-0.14
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (CID 592860) is 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is O=C(O)c1cc(O)c(O)c(O)c(=O)c1.
What is the InChIKey of 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is RRDGXYZZWSIADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12).
What are the key properties of 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 198.13 g/mol, XLogP of -0.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 592860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).