2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H12O5 — CID 159999281

IUPAC2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C=CCO1.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C4H4O2/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;5-4-2-1-3-6-4/h1-2,4-7H,3H2;1-2H,3H2
InChIKeyOHYLZOIPYZXJKV-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.61
Rot. Bonds

About 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 159999281) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID159999281
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C=CCO1.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C4H4O2/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;5-4-2-1-3-6-4/h1-2,4-7H,3H2;1-2H,3H2
InChIKeyOHYLZOIPYZXJKV-UHFFFAOYSA-N
XLogP0.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.61
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'}

Analyze 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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

(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione
CID 45139735
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 88783743
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038
(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 173487443

Frequently Asked Questions

What is the IUPAC name of 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 159999281) is 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C=CCO1.O=C1OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OHYLZOIPYZXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C4H4O2/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;5-4-2-1-3-6-4/h1-2,4-7H,3H2;1-2H,3H2.
What are the key properties of 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 248.23 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 159999281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).