(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate

C11H12O5 — CID 14576424

IUPAC(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate
SMILESCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h5-9H,2-3H2,1H3
InChIKeyZUAVPJFSWBLLAP-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.27
Rot. Bonds1

About (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate

(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate (PubChem CID 14576424) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate.

Molecular Properties

Compound Name(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate
PubChem CID14576424
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate
SMILESCC(=O)OC1CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h5-9H,2-3H2,1H3
InChIKeyZUAVPJFSWBLLAP-UHFFFAOYSA-N
XLogP0.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.27
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 (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The IUPAC name of (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate (CID 14576424) is (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate.
What is the SMILES notation for (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The canonical SMILES for (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate is CC(=O)OC1CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate?
The InChIKey is ZUAVPJFSWBLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-4(12)15-7-3-5-2-6(7)9-8(5)10(13)16-11(9)14/h5-9H,2-3H2,1H3.
What are the key properties of (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate?
(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate has a molecular weight of 224.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate is sourced from PubChem (CID 14576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).