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

C11H12F2O4 — CID 58225733

IUPAC(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
SMILESCC12OC(=O)C3CC(CC31)C2OC(=O)C(F)F
InChIInChI=1S/C11H12F2O4/c1-11-6-3-4(2-5(6)9(14)17-11)7(11)16-10(15)8(12)13/h4-8H,2-3H2,1H3
InChIKeyQXGYGKPOFWRSJI-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.13
Rot. Bonds2

About (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate

(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate (PubChem CID 58225733) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
PubChem CID58225733
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
SMILESCC12OC(=O)C3CC(CC31)C2OC(=O)C(F)F
InChIInChI=1S/C11H12F2O4/c1-11-6-3-4(2-5(6)9(14)17-11)7(11)16-10(15)8(12)13/h4-8H,2-3H2,1H3
InChIKeyQXGYGKPOFWRSJI-UHFFFAOYSA-N
XLogP1.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The IUPAC name of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate (CID 58225733) is (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate.
What is the SMILES notation for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The canonical SMILES for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate is CC12OC(=O)C3CC(CC31)C2OC(=O)C(F)F.
What is the InChIKey of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
The InChIKey is QXGYGKPOFWRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-11-6-3-4(2-5(6)9(14)17-11)7(11)16-10(15)8(12)13/h4-8H,2-3H2,1H3.
What are the key properties of (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate?
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate has a molecular weight of 246.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).