4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C9H8O5 — CID 12711066

IUPAC4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(COC(=O)C13)O2
InChIInChI=1S/C9H8O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h1-2,4-6H,3H2,(H,10,11)
InChIKeyHJJVEAVMZDXWBV-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.43
Rot. Bonds1

About 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 12711066) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID12711066
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(COC(=O)C13)O2
InChIInChI=1S/C9H8O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h1-2,4-6H,3H2,(H,10,11)
InChIKeyHJJVEAVMZDXWBV-UHFFFAOYSA-N
XLogP-0.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 12711066) is 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(COC(=O)C13)O2.
What is the InChIKey of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HJJVEAVMZDXWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-7(11)5-4-1-2-9(14-4)3-13-8(12)6(5)9/h1-2,4-6H,3H2,(H,10,11).
What are the key properties of 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,10-dioxatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 12711066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).