4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one

C11H18O4 — CID 142913867

IUPAC4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCOC1(OC)CC(=O)C2(C)CCC1(C)O2
InChIInChI=1S/C11H18O4/c1-9-5-6-10(2,15-9)11(13-3,14-4)7-8(9)12/h5-7H2,1-4H3
InChIKeyZDSKIGIBJXJVQS-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.28
Rot. Bonds2

About 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one

4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 142913867) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID142913867
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCOC1(OC)CC(=O)C2(C)CCC1(C)O2
InChIInChI=1S/C11H18O4/c1-9-5-6-10(2,15-9)11(13-3,14-4)7-8(9)12/h5-7H2,1-4H3
InChIKeyZDSKIGIBJXJVQS-UHFFFAOYSA-N
XLogP1.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one
CID 166444157
9-Hexyl-9-methyl-1,4,10-trioxaspiro[4.6]undecan-8-one
CID 20439080
9-Methyl-9-pentyl-1,4,10-trioxaspiro[4.6]undecan-8-one
CID 20439099
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
(1R,5S)-2,2-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10867636
(1R,2R,4R,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10888609
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 10900797
[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 11106670
2-Ethoxy-8-oxabicyclo[3.2.1]octane-2-carbaldehyde
CID 130802711

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one (CID 142913867) is 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one is COC1(OC)CC(=O)C2(C)CCC1(C)O2.
What is the InChIKey of 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is ZDSKIGIBJXJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-9-5-6-10(2,15-9)11(13-3,14-4)7-8(9)12/h5-7H2,1-4H3.
What are the key properties of 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 142913867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).