spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione

C9H8O4 — CID 20789742

IUPACspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione
SMILESO=C1CC2(CC3C=CC2O3)C(=O)O1
InChIInChI=1S/C9H8O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h1-2,5-6H,3-4H2
InChIKeyONPUWAXAUBXFNQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.17
Rot. Bonds

About spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione

spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione (PubChem CID 20789742) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione.

Molecular Properties

Compound Namespiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione
PubChem CID20789742
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namespiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione
SMILESO=C1CC2(CC3C=CC2O3)C(=O)O1
InChIInChI=1S/C9H8O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h1-2,5-6H,3-4H2
InChIKeyONPUWAXAUBXFNQ-UHFFFAOYSA-N
XLogP0.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione?
The IUPAC name of spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione (CID 20789742) is spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione.
What is the SMILES notation for spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione?
The canonical SMILES for spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione is O=C1CC2(CC3C=CC2O3)C(=O)O1.
What is the InChIKey of spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione?
The InChIKey is ONPUWAXAUBXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-4-9(8(11)13-7)3-5-1-2-6(9)12-5/h1-2,5-6H,3-4H2.
What are the key properties of spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione?
spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione has a molecular weight of 180.16 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7-oxabicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2',5'-dione is sourced from PubChem (CID 20789742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).