5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

C10H10O6 — CID 51350070

IUPAC5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cc(=O)c(OC)c1O
InChIInChI=1S/C10H10O6/c1-15-7-4-5(10(13)14)3-6(11)9(16-2)8(7)12/h3-4,12H,1-2H3,(H,13,14)
InChIKeyWVBPTDMOPNMMDP-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.47
Rot. Bonds3

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

5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 51350070) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID51350070
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cc(=O)c(OC)c1O
InChIInChI=1S/C10H10O6/c1-15-7-4-5(10(13)14)3-6(11)9(16-2)8(7)12/h3-4,12H,1-2H3,(H,13,14)
InChIKeyWVBPTDMOPNMMDP-UHFFFAOYSA-N
XLogP0.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid (CID 51350070) is 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is COc1cc(C(=O)O)cc(=O)c(OC)c1O.
What is the InChIKey of 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is WVBPTDMOPNMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-15-7-4-5(10(13)14)3-6(11)9(16-2)8(7)12/h3-4,12H,1-2H3,(H,13,14).
What are the key properties of 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid?
5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dimethoxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 51350070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).