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

C8H6O5 — CID 20501

IUPAC5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)c1cc(O)c(O)cc(=O)c1
InChIInChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-N
MW182.13 g/mol
LogP0.16
Rot. Bonds1

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

5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 20501) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID20501
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)c1cc(O)c(O)cc(=O)c1
InChIInChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13)
InChIKeyZGKNMKBZOSTFCB-UHFFFAOYSA-N
XLogP0.16
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Puberulic Acid
CID 592860
4,6-Dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 130407910
2,4,6-Cycloheptatrien-1-one, 3-carboxy-2-hydroxy-
CID 36590
4-Carboxy-2-hydroxy-cis,cis-muconic acid
CID 54675766
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
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid
CID 11459297
4-Hydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 328015
2,3,4,6-Tetrahydroxy-5-oxo-5h-benzo[7]annulene-8-carboxylic acid
CID 269315
2-Hydroxy-5-methyl-6-oxohepta-2,4-dienoate
CID 54750356
3,6-Dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 86289381
Viticolin A
CID 51350069

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (CID 20501) is 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is O=C(O)c1cc(O)c(O)cc(=O)c1.
What is the InChIKey of 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is ZGKNMKBZOSTFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,10-11H,(H,12,13).
What are the key properties of 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 20501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).