(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate

C9H10F2O4 — CID 58225847

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESO=C(OC1CCC2CC1OC2=O)C(F)F
InChIInChI=1S/C9H10F2O4/c10-7(11)9(13)14-5-2-1-4-3-6(5)15-8(4)12/h4-7H,1-3H2
InChIKeyFJSAOZSKUMKLAB-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.89
Rot. Bonds2

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

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (PubChem CID 58225847) has the molecular formula C9H10F2O4 and a molecular weight of 220.17 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
PubChem CID58225847
Molecular FormulaC9H10F2O4
Molecular Weight220.17 g/mol
Exact Mass220.05
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESO=C(OC1CCC2CC1OC2=O)C(F)F
InChIInChI=1S/C9H10F2O4/c10-7(11)9(13)14-5-2-1-4-3-6(5)15-8(4)12/h4-7H,1-3H2
InChIKeyFJSAOZSKUMKLAB-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (CID 58225847) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is O=C(OC1CCC2CC1OC2=O)C(F)F.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The InChIKey is FJSAOZSKUMKLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O4/c10-7(11)9(13)14-5-2-1-4-3-6(5)15-8(4)12/h4-7H,1-3H2.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate has a molecular weight of 220.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).