5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C9H8O3 — CID 14087804

IUPAC5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC=CC12C=CC(=O)C(O)(C=C1)O2
InChIInChI=1S/C9H8O3/c1-2-8-4-3-7(10)9(11,12-8)6-5-8/h2-6,11H,1H2
InChIKeyLGHYPEXGJWLZIH-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.33
Rot. Bonds1

About 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 14087804) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID14087804
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESC=CC12C=CC(=O)C(O)(C=C1)O2
InChIInChI=1S/C9H8O3/c1-2-8-4-3-7(10)9(11,12-8)6-5-8/h2-6,11H,1H2
InChIKeyLGHYPEXGJWLZIH-UHFFFAOYSA-N
XLogP0.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Ethyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058249
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
2,2-Diethyl-6-hydroxy-6-methylpyran-3-one
CID 135059633
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
1-Hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 14087803
5-Butyl-1-hydroxy-8-oxabicyclo(3.2.1)octa-3,6-dien-2-one
CID 14087805
(2S)-6-ethyl-6-hydroxy-2-methylpyran-3-one
CID 101482341

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 14087804) is 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is C=CC12C=CC(=O)C(O)(C=C1)O2.
What is the InChIKey of 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is LGHYPEXGJWLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-2-8-4-3-7(10)9(11,12-8)6-5-8/h2-6,11H,1H2.
What are the key properties of 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 164.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 14087804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).