(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

C11H14F2O4 — CID 59602291

IUPAC(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C11H14F2O4/c1-10-5-6(8(14)17-10)3-4-7(10)16-9(15)11(2,12)13/h6-7H,3-5H2,1-2H3
InChIKeySLJLPJUSNQMRHO-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.67
Rot. Bonds2

About (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (PubChem CID 59602291) has the molecular formula C11H14F2O4 and a molecular weight of 248.22 g/mol. Its IUPAC name is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
PubChem CID59602291
Molecular FormulaC11H14F2O4
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C11H14F2O4/c1-10-5-6(8(14)17-10)3-4-7(10)16-9(15)11(2,12)13/h6-7H,3-5H2,1-2H3
InChIKeySLJLPJUSNQMRHO-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 57760043
CID 57760043
CID 57760044
CID 57760044
CID 57760050
CID 57760050
CID 57760051
CID 57760051
CID 57760177
CID 57760177
CID 57760178
CID 57760178
CID 57760217
CID 57760217
CID 57760627
CID 57760627
CID 57760628
CID 57760628
CID 57760635
CID 57760635
CID 58108059
CID 58108059
CID 58205716
CID 58205716

Frequently Asked Questions

What is the IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (CID 59602291) is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The canonical SMILES for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC2CC1(C)OC2=O.
What is the InChIKey of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The InChIKey is SLJLPJUSNQMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O4/c1-10-5-6(8(14)17-10)3-4-7(10)16-9(15)11(2,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate has a molecular weight of 248.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).