[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate

C13H18O4 — CID 15545199

IUPAC[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C\C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C13H18O4/c1-9(14)17-13(2)8-4-3-5-11-10(15)6-7-12(13)16-11/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-,13-/m1/s1
InChIKeyAVXITEGBQIYVNR-DXELUQJMSA-N
MW238.28 g/mol
LogP1.77
Rot. Bonds1

About [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate

[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate (PubChem CID 15545199) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
PubChem CID15545199
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
SMILESCC(=O)O[C@]1(C)C/C=C\C[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C13H18O4/c1-9(14)17-13(2)8-4-3-5-11-10(15)6-7-12(13)16-11/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-,13-/m1/s1
InChIKeyAVXITEGBQIYVNR-DXELUQJMSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate with MolForge

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Related Compounds

2-Oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356203
[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,7Z,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 11536633
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
[(1R,2R,10R,11R)-10-methyl-14-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-7-en-10-yl] acetate
CID 134971039
(2-Oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
CID 59711442
[3-(1-Cyclohexyl-2-methyl-1-oxopropan-2-yl)oxy-2-methylbutan-2-yl] cyclohex-2-ene-1-carboxylate
CID 143407020
Ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
CID 170616100
ethyl (2S)-5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
CID 170616275
ethyl 2-[(1R,3R,5S)-3-ethyl-4-oxo-2-oxabicyclo[3.3.1]non-6-en-9-yl]acetate
CID 10634571
[(1R,2S,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10879177
[(1R,2S,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 10966554

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The IUPAC name of [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate (CID 15545199) is [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The canonical SMILES for [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate is CC(=O)O[C@]1(C)C/C=C\C[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
The InChIKey is AVXITEGBQIYVNR-DXELUQJMSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)17-13(2)8-4-3-5-11-10(15)6-7-12(13)16-11/h3-4,11-12H,5-8H2,1-2H3/b4-3-/t11-,12-,13-/m1/s1.
What are the key properties of [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate?
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate is sourced from PubChem (CID 15545199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).