spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione

C11H14O3 — CID 19797200

IUPACspiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione
SMILESO=C1OC(=O)C2CCC1C21CCCC1
InChIInChI=1S/C11H14O3/c12-9-7-3-4-8(10(13)14-9)11(7)5-1-2-6-11/h7-8H,1-6H2
InChIKeyKZEPVDULMYNTJW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.66
Rot. Bonds

About spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione

spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione (PubChem CID 19797200) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione.

Molecular Properties

Compound Namespiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione
PubChem CID19797200
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namespiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione
SMILESO=C1OC(=O)C2CCC1C21CCCC1
InChIInChI=1S/C11H14O3/c12-9-7-3-4-8(10(13)14-9)11(7)5-1-2-6-11/h7-8H,1-6H2
InChIKeyKZEPVDULMYNTJW-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione?
The IUPAC name of spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione (CID 19797200) is spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione.
What is the SMILES notation for spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione?
The canonical SMILES for spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione is O=C1OC(=O)C2CCC1C21CCCC1.
What is the InChIKey of spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione?
The InChIKey is KZEPVDULMYNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-7-3-4-8(10(13)14-9)11(7)5-1-2-6-11/h7-8H,1-6H2.
What are the key properties of spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione?
spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-2,4-dione is sourced from PubChem (CID 19797200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).