10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione

C9H6O4 — CID 58036911

IUPAC10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione
SMILESO=C1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6H
InChIKeyPSBRHVYMBYZYNV-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.72
Rot. Bonds

About 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione

10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione (PubChem CID 58036911) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione.

Molecular Properties

Compound Name10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione
PubChem CID58036911
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione
SMILESO=C1C(=O)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6H
InChIKeyPSBRHVYMBYZYNV-UHFFFAOYSA-N
XLogP-0.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11964248
(3,5-Dioxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl) 2,2-dimethylpropanoate
CID 19927400
10-Oxa-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 20679320
(1R,2R,6S,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58061546
1-Methyl-10-oxa-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 58288601
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione
CID 58901044
(1R,2S,6R,7R)-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59584615
(1R,2S,6R,7S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66677775
(1R,2S,6R,7S)-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89005862
(2R,6S)-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129147163
8-Ethyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135274540
10-Oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 146664944

Frequently Asked Questions

What is the IUPAC name of 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione?
The IUPAC name of 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione (CID 58036911) is 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione.
What is the SMILES notation for 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione?
The canonical SMILES for 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione is O=C1C(=O)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione?
The InChIKey is PSBRHVYMBYZYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-7-5-3-1-2-4(13-3)6(5)8(11)9(7)12/h1-6H.
What are the key properties of 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione?
10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione has a molecular weight of 178.14 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,4,5-trione is sourced from PubChem (CID 58036911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).