4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione

C8H6O4 — CID 57060002

IUPAC4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
SMILESO=C1OC(=O)C2C1=C1CCC2O1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3,5H,1-2H2
InChIKeyTUFPWGDTUYHGBL-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.13
Rot. Bonds

About 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione

4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione (PubChem CID 57060002) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione.

Molecular Properties

Compound Name4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
PubChem CID57060002
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
SMILESO=C1OC(=O)C2C1=C1CCC2O1
InChIInChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3,5H,1-2H2
InChIKeyTUFPWGDTUYHGBL-UHFFFAOYSA-N
XLogP0.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione?
The IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione (CID 57060002) is 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione.
What is the SMILES notation for 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione?
The canonical SMILES for 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione is O=C1OC(=O)C2C1=C1CCC2O1.
What is the InChIKey of 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione?
The InChIKey is TUFPWGDTUYHGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3,5H,1-2H2.
What are the key properties of 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione?
4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione has a molecular weight of 166.13 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione is sourced from PubChem (CID 57060002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).