7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one

C11H18O3 — CID 130123713

IUPAC7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
SMILESCC1(C)OC(=O)C2(C)CCC1CC2O
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(3,8(12)6-7)9(13)14-10/h7-8,12H,4-6H2,1-3H3
InChIKeyALKBOUUJDHMYMA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds

About 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one

7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one (PubChem CID 130123713) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
PubChem CID130123713
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
SMILESCC1(C)OC(=O)C2(C)CCC1CC2O
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(3,8(12)6-7)9(13)14-10/h7-8,12H,4-6H2,1-3H3
InChIKeyALKBOUUJDHMYMA-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
CID 101389805
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 11789422
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
8-hydroxy-3,3-dimethyl-1-oxaspiro[4.5]decan-2-one
CID 148805131
formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
(5R,6S,8R)-6-hydroxy-4,4,8-trimethyl-1-oxaspiro[4.5]decan-2-one
CID 11789099
silver;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174528917
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
azane;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174585091
phosphoric acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175476100
formic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175147458

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one (CID 130123713) is 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one is CC1(C)OC(=O)C2(C)CCC1CC2O.
What is the InChIKey of 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one?
The InChIKey is ALKBOUUJDHMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)7-4-5-11(3,8(12)6-7)9(13)14-10/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one?
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 130123713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).