4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one

C9H10O3 — CID 85365068

IUPAC4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESO=C1OC2C=CC1C1COCC21
InChIInChI=1S/C9H10O3/c10-9-5-1-2-8(12-9)7-4-11-3-6(5)7/h1-2,5-8H,3-4H2
InChIKeyAQYSHLYNOXAZMR-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.36
Rot. Bonds

About 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one

4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one (PubChem CID 85365068) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one.

Molecular Properties

Compound Name4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one
PubChem CID85365068
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESO=C1OC2C=CC1C1COCC21
InChIInChI=1S/C9H10O3/c10-9-5-1-2-8(12-9)7-4-11-3-6(5)7/h1-2,5-8H,3-4H2
InChIKeyAQYSHLYNOXAZMR-UHFFFAOYSA-N
XLogP0.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The IUPAC name of 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one (CID 85365068) is 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one.
What is the SMILES notation for 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The canonical SMILES for 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one is O=C1OC2C=CC1C1COCC21.
What is the InChIKey of 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The InChIKey is AQYSHLYNOXAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-9-5-1-2-8(12-9)7-4-11-3-6(5)7/h1-2,5-8H,3-4H2.
What are the key properties of 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one?
4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one has a molecular weight of 166.18 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxatricyclo[5.2.2.02,6]undec-10-en-9-one is sourced from PubChem (CID 85365068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).