4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione

C9H8O5 — CID 138725993

IUPAC4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
SMILESO=C1OC(=O)C2C1CC1COC(=O)C12
InChIInChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2
InChIKeyXLXVNDNJXUKYIJ-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.50
Rot. Bonds

About 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione

4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione (PubChem CID 138725993) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione.

Molecular Properties

Compound Name4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
PubChem CID138725993
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione
SMILESO=C1OC(=O)C2C1CC1COC(=O)C12
InChIInChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2
InChIKeyXLXVNDNJXUKYIJ-UHFFFAOYSA-N
XLogP-0.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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[6.3.0.02,6]undecane-3,5,11-trione?
The IUPAC name of 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione (CID 138725993) is 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione.
What is the SMILES notation for 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
The canonical SMILES for 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione is O=C1OC(=O)C2C1CC1COC(=O)C12.
What is the InChIKey of 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
The InChIKey is XLXVNDNJXUKYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-7-4-1-3-2-13-8(11)5(3)6(4)9(12)14-7/h3-6H,1-2H2.
What are the key properties of 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione?
4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione has a molecular weight of 196.16 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,11-trione is sourced from PubChem (CID 138725993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).