3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

C12H16O3 — CID 100982223

IUPAC3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCOC12OCCC3CC(C=C(C)C31)C2=O
InChIInChI=1S/C12H16O3/c1-7-5-9-6-8-3-4-15-12(14-2,10(7)8)11(9)13/h5,8-10H,3-4,6H2,1-2H3
InChIKeyYGOHPOJIBLHACT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds1

About 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 100982223) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID100982223
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCOC12OCCC3CC(C=C(C)C31)C2=O
InChIInChI=1S/C12H16O3/c1-7-5-9-6-8-3-4-15-12(14-2,10(7)8)11(9)13/h5,8-10H,3-4,6H2,1-2H3
InChIKeyYGOHPOJIBLHACT-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-10-carboxylate
CID 100982227
(3-Methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
CID 172742581
(1R,3R,7R,8R)-1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10657555
[(1S,3R,7S,8R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10858398
(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10901756
[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10944889
[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10999976
(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11011617

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 100982223) is 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.
What is the SMILES notation for 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is COC12OCCC3CC(C=C(C)C31)C2=O.
What is the InChIKey of 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is YGOHPOJIBLHACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-5-9-6-8-3-4-15-12(14-2,10(7)8)11(9)13/h5,8-10H,3-4,6H2,1-2H3.
What are the key properties of 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 100982223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).