3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one

C13H20O3 — CID 142148831

IUPAC3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one
SMILESCC1(C2CCCC3OC(CCC3=O)C2)CO1
InChIInChI=1S/C13H20O3/c1-13(8-15-13)9-3-2-4-12-11(14)6-5-10(7-9)16-12/h9-10,12H,2-8H2,1H3
InChIKeyZYCWBLZMDIUCKQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.08
Rot. Bonds1

About 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one

3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one (PubChem CID 142148831) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one.

Molecular Properties

Compound Name3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one
PubChem CID142148831
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one
SMILESCC1(C2CCCC3OC(CCC3=O)C2)CO1
InChIInChI=1S/C13H20O3/c1-13(8-15-13)9-3-2-4-12-11(14)6-5-10(7-9)16-12/h9-10,12H,2-8H2,1H3
InChIKeyZYCWBLZMDIUCKQ-UHFFFAOYSA-N
XLogP2.08
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-8-oxabicyclo[3.2.1]octan-2-one
CID 44632343
(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
2-[(1S,5R)-2-methylidene-5-(2-methyloxiran-2-yl)cyclohexyl]ethanol
CID 130991407
4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
CID 129250076
2-(2-methyl-1,3-dioxolan-2-yl)cyclopentan-1-one
CID 13112444
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
CID 10490127
(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
CID 11819643
(1R,9R)-10,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 70887532
(1R,5R)-6,6-dimethylbicyclo[3.1.1]heptane
CID 91146278
(4aR,7R)-1,4a-dimethyl-7-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11064354
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one?
The IUPAC name of 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one (CID 142148831) is 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one.
What is the SMILES notation for 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one?
The canonical SMILES for 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one is CC1(C2CCCC3OC(CCC3=O)C2)CO1.
What is the InChIKey of 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one?
The InChIKey is ZYCWBLZMDIUCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(8-15-13)9-3-2-4-12-11(14)6-5-10(7-9)16-12/h9-10,12H,2-8H2,1H3.
What are the key properties of 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one?
3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one has a molecular weight of 224.30 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one is sourced from PubChem (CID 142148831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).