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

C9H8O6 — CID 51350069

IUPAC5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1c(O)c(O)cc(C(=O)O)cc1=O
InChIInChI=1S/C9H8O6/c1-15-8-6(11)3-4(9(13)14)2-5(10)7(8)12/h2-3,10,12H,1H3,(H,13,14)
InChIKeyYBFBDXOODOEQOV-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.16
Rot. Bonds2

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

5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 51350069) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID51350069
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1c(O)c(O)cc(C(=O)O)cc1=O
InChIInChI=1S/C9H8O6/c1-15-8-6(11)3-4(9(13)14)2-5(10)7(8)12/h2-3,10,12H,1H3,(H,13,14)
InChIKeyYBFBDXOODOEQOV-UHFFFAOYSA-N
XLogP0.16
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (CID 51350069) is 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is COc1c(O)c(O)cc(C(=O)O)cc1=O.
What is the InChIKey of 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is YBFBDXOODOEQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-15-8-6(11)3-4(9(13)14)2-5(10)7(8)12/h2-3,10,12H,1H3,(H,13,14).
What are the key properties of 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 212.16 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-4-methoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 51350069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).