2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde

C13H10O8 — CID 174487031

IUPAC2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde
SMILESO=C1OCCOC(=O)c2ccc1cc2C(=O)O.O=CC=O
InChIInChI=1S/C11H8O6.C2H2O2/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14;3-1-2-4/h1-2,5H,3-4H2,(H,12,13);1-2H
InChIKeyFXDHCXFBGRIATF-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.10
Rot. Bonds2

About 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde

2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde (PubChem CID 174487031) has the molecular formula C13H10O8 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde.

Molecular Properties

Compound Name2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde
PubChem CID174487031
Molecular FormulaC13H10O8
Molecular Weight294.22 g/mol
Exact Mass294.04
IUPAC Name2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde
SMILESO=C1OCCOC(=O)c2ccc1cc2C(=O)O.O=CC=O
InChIInChI=1S/C11H8O6.C2H2O2/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14;3-1-2-4/h1-2,5H,3-4H2,(H,12,13);1-2H
InChIKeyFXDHCXFBGRIATF-UHFFFAOYSA-N
XLogP0.10
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde?
The IUPAC name of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde (CID 174487031) is 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde.
What is the SMILES notation for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde?
The canonical SMILES for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde is O=C1OCCOC(=O)c2ccc1cc2C(=O)O.O=CC=O.
What is the InChIKey of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde?
The InChIKey is FXDHCXFBGRIATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6.C2H2O2/c12-9(13)8-5-6-1-2-7(8)11(15)17-4-3-16-10(6)14;3-1-2-4/h1-2,5H,3-4H2,(H,12,13);1-2H.
What are the key properties of 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde?
2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde has a molecular weight of 294.22 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioxo-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylic acid;oxaldehyde is sourced from PubChem (CID 174487031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).