2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one

C9H10O3 — CID 130037158

IUPAC2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
SMILESO=C1CC2COC3COC=C1C23
InChIInChI=1S/C9H10O3/c10-7-1-5-2-12-8-4-11-3-6(7)9(5)8/h3,5,8-9H,1-2,4H2
InChIKeyFIEFZHOOJYPVCN-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.50
Rot. Bonds

About 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one

2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one (PubChem CID 130037158) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one.

Molecular Properties

Compound Name2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
PubChem CID130037158
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
SMILESO=C1CC2COC3COC=C1C23
InChIInChI=1S/C9H10O3/c10-7-1-5-2-12-8-4-11-3-6(7)9(5)8/h3,5,8-9H,1-2,4H2
InChIKeyFIEFZHOOJYPVCN-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
[(1R,4S,11R)-6-oxo-2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-4-yl] acetate
CID 101699722
(1S,4S,11S)-2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one
CID 101699908

Frequently Asked Questions

What is the IUPAC name of 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one?
The IUPAC name of 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one (CID 130037158) is 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one.
What is the SMILES notation for 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one?
The canonical SMILES for 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one is O=C1CC2COC3COC=C1C23.
What is the InChIKey of 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one?
The InChIKey is FIEFZHOOJYPVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-1-5-2-12-8-4-11-3-6(7)9(5)8/h3,5,8-9H,1-2,4H2.
What are the key properties of 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one?
2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one has a molecular weight of 166.18 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dioxatricyclo[5.3.1.04,11]undec-7-en-6-one is sourced from PubChem (CID 130037158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).