(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate

C11H12F2O4 — CID 58225722

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate
SMILESO=C(OCC1C2CC3C(=O)OC1C3C2)C(F)F
InChIInChI=1S/C11H12F2O4/c12-9(13)11(15)16-3-7-4-1-5-6(2-4)10(14)17-8(5)7/h4-9H,1-3H2
InChIKeyJUFBJHWMPIMZKM-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.99
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate (PubChem CID 58225722) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate
PubChem CID58225722
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate
SMILESO=C(OCC1C2CC3C(=O)OC1C3C2)C(F)F
InChIInChI=1S/C11H12F2O4/c12-9(13)11(15)16-3-7-4-1-5-6(2-4)10(14)17-8(5)7/h4-9H,1-3H2
InChIKeyJUFBJHWMPIMZKM-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate (CID 58225722) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate is O=C(OCC1C2CC3C(=O)OC1C3C2)C(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate?
The InChIKey is JUFBJHWMPIMZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c12-9(13)11(15)16-3-7-4-1-5-6(2-4)10(14)17-8(5)7/h4-9H,1-3H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate has a molecular weight of 246.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).