(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate

C14H16O5 — CID 19927400

IUPAC(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC12C=CC(O1)C1C(=O)CC(=O)C12
InChIInChI=1S/C14H16O5/c1-13(2,3)12(17)19-14-5-4-9(18-14)10-7(15)6-8(16)11(10)14/h4-5,9-11H,6H2,1-3H3
InChIKeyAURJVDZUPACAOL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.01
Rot. Bonds1

About (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate

(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate (PubChem CID 19927400) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate
PubChem CID19927400
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC12C=CC(O1)C1C(=O)CC(=O)C12
InChIInChI=1S/C14H16O5/c1-13(2,3)12(17)19-14-5-4-9(18-14)10-7(15)6-8(16)11(10)14/h4-5,9-11H,6H2,1-3H3
InChIKeyAURJVDZUPACAOL-UHFFFAOYSA-N
XLogP1.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate (CID 19927400) is (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC12C=CC(O1)C1C(=O)CC(=O)C12.
What is the InChIKey of (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate?
The InChIKey is AURJVDZUPACAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-13(2,3)12(17)19-14-5-4-9(18-14)10-7(15)6-8(16)11(10)14/h4-5,9-11H,6H2,1-3H3.
What are the key properties of (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate?
(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate has a molecular weight of 264.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 19927400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).