4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone

C10H8O5 — CID 118582282

IUPAC4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1CC(=O)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H8O5/c11-5-2-6(12)4-1-3(5)7-8(4)10(14)15-9(7)13/h3-4,7-8H,1-2H2
InChIKeyRGUDEQZRFJQVFP-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.52
Rot. Bonds

About 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone

4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone (PubChem CID 118582282) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
PubChem CID118582282
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1CC(=O)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H8O5/c11-5-2-6(12)4-1-3(5)7-8(4)10(14)15-9(7)13/h3-4,7-8H,1-2H2
InChIKeyRGUDEQZRFJQVFP-UHFFFAOYSA-N
XLogP-0.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone 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

3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone
CID 18716512
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;methane;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158257387
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
bicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 143148645
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051

Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone (CID 118582282) is 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone is O=C1CC(=O)C2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is RGUDEQZRFJQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c11-5-2-6(12)4-1-3(5)7-8(4)10(14)15-9(7)13/h3-4,7-8H,1-2H2.
What are the key properties of 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 208.17 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 118582282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).