4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione

C9H8O3 — CID 90064295

IUPAC4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=C(CC3)C12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h3-4,6-7H,1-2H2
InChIKeyXEIZLPVRTUYOIK-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.65
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione

4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione (PubChem CID 90064295) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione
PubChem CID90064295
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=C(CC3)C12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h3-4,6-7H,1-2H2
InChIKeyXEIZLPVRTUYOIK-UHFFFAOYSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98049502
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
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
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041

Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione (CID 90064295) is 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione is O=C1OC(=O)C2C3C=C(CC3)C12.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione?
The InChIKey is XEIZLPVRTUYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h3-4,6-7H,1-2H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione?
4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione has a molecular weight of 164.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]dec-1(10)-ene-3,5-dione is sourced from PubChem (CID 90064295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).