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

C11H14F2O4 — CID 59602413

IUPAC(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC1CC2CC(OC2=O)C1OC(=O)C(C)(F)F
InChIInChI=1S/C11H14F2O4/c1-5-3-6-4-7(16-9(6)14)8(5)17-10(15)11(2,12)13/h5-8H,3-4H2,1-2H3
InChIKeyRWZOGQYZXXKMCE-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.52
Rot. Bonds2

About (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (PubChem CID 59602413) has the molecular formula C11H14F2O4 and a molecular weight of 248.22 g/mol. Its IUPAC name is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
PubChem CID59602413
Molecular FormulaC11H14F2O4
Molecular Weight248.22 g/mol
Exact Mass248.09
IUPAC Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC1CC2CC(OC2=O)C1OC(=O)C(C)(F)F
InChIInChI=1S/C11H14F2O4/c1-5-3-6-4-7(16-9(6)14)8(5)17-10(15)11(2,12)13/h5-8H,3-4H2,1-2H3
InChIKeyRWZOGQYZXXKMCE-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The IUPAC name of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (CID 59602413) is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The canonical SMILES for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is CC1CC2CC(OC2=O)C1OC(=O)C(C)(F)F.
What is the InChIKey of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The InChIKey is RWZOGQYZXXKMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O4/c1-5-3-6-4-7(16-9(6)14)8(5)17-10(15)11(2,12)13/h5-8H,3-4H2,1-2H3.
What are the key properties of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
(3-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 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).