4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one

C9H10O3 — CID 130036434

IUPAC4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESO=C1C=CC2CC3OCCC13O2
InChIInChI=1S/C9H10O3/c10-7-2-1-6-5-8-9(7,12-6)3-4-11-8/h1-2,6,8H,3-5H2
InChIKeyKRQRNBWPZAFYAB-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.44
Rot. Bonds

About 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one

4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one (PubChem CID 130036434) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one.

Molecular Properties

Compound Name4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one
PubChem CID130036434
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one
SMILESO=C1C=CC2CC3OCCC13O2
InChIInChI=1S/C9H10O3/c10-7-2-1-6-5-8-9(7,12-6)3-4-11-8/h1-2,6,8H,3-5H2
InChIKeyKRQRNBWPZAFYAB-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031647
11-Oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130036435
(1S,7R)-11-oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130985797
Marshal Law/Mitchell ether from acetone
CID 168328943
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11020529
(1S,6R,8R)-5,12-dioxatricyclo[6.3.1.01,6]dodec-9-en-11-one
CID 46211127

Frequently Asked Questions

What is the IUPAC name of 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The IUPAC name of 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one (CID 130036434) is 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one.
What is the SMILES notation for 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The canonical SMILES for 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one is O=C1C=CC2CC3OCCC13O2.
What is the InChIKey of 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one?
The InChIKey is KRQRNBWPZAFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-2-1-6-5-8-9(7,12-6)3-4-11-8/h1-2,6,8H,3-5H2.
What are the key properties of 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one?
4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one has a molecular weight of 166.18 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dioxatricyclo[5.3.1.01,5]undec-8-en-10-one is sourced from PubChem (CID 130036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).