1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione

C11H12O4 — CID 565011

IUPAC1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCC12CC(=O)C(C)(C1)C1C(=O)OC(=O)C12
InChIInChI=1S/C11H12O4/c1-10-3-5(12)11(2,4-10)7-6(10)8(13)15-9(7)14/h6-7H,3-4H2,1-2H3
InChIKeyXEFBIROGGHJNSR-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.69
Rot. Bonds

About 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione

1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione (PubChem CID 565011) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
PubChem CID565011
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCC12CC(=O)C(C)(C1)C1C(=O)OC(=O)C12
InChIInChI=1S/C11H12O4/c1-10-3-5(12)11(2,4-10)7-6(10)8(13)15-9(7)14/h6-7H,3-4H2,1-2H3
InChIKeyXEFBIROGGHJNSR-UHFFFAOYSA-N
XLogP0.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.69
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 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The IUPAC name of 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione (CID 565011) is 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione.
What is the SMILES notation for 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The canonical SMILES for 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione is CC12CC(=O)C(C)(C1)C1C(=O)OC(=O)C12.
What is the InChIKey of 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The InChIKey is XEFBIROGGHJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-10-3-5(12)11(2,4-10)7-6(10)8(13)15-9(7)14/h6-7H,3-4H2,1-2H3.
What are the key properties of 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione?
1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione has a molecular weight of 208.21 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione is sourced from PubChem (CID 565011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).