3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid

C10H10O6 — CID 88858690

IUPAC3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=COC1C2CC(=O)C(CC2=O)C1C(=O)O
InChIInChI=1S/C10H10O6/c11-3-16-9-5-2-6(12)4(1-7(5)13)8(9)10(14)15/h3-5,8-9H,1-2H2,(H,14,15)
InChIKeyJLDXIEQIVLHBIA-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.59
Rot. Bonds3

About 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid

3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 88858690) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID88858690
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=COC1C2CC(=O)C(CC2=O)C1C(=O)O
InChIInChI=1S/C10H10O6/c11-3-16-9-5-2-6(12)4(1-7(5)13)8(9)10(14)15/h3-5,8-9H,1-2H2,(H,14,15)
InChIKeyJLDXIEQIVLHBIA-UHFFFAOYSA-N
XLogP-0.59
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid (CID 88858690) is 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid is O=COC1C2CC(=O)C(CC2=O)C1C(=O)O.
What is the InChIKey of 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JLDXIEQIVLHBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c11-3-16-9-5-2-6(12)4(1-7(5)13)8(9)10(14)15/h3-5,8-9H,1-2H2,(H,14,15).
What are the key properties of 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid?
3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyloxy-5,7-dioxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 88858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).