(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate

C13H16F2O4 — CID 70331697

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C13H16F2O4/c1-13(14,15)12(17)19-10-7-2-6-3-8(5-7)11(16)18-9(10)4-6/h6-10H,2-5H2,1H3
InChIKeyVINBALTXSXQMKU-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.91
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate (PubChem CID 70331697) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate
PubChem CID70331697
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C13H16F2O4/c1-13(14,15)12(17)19-10-7-2-6-3-8(5-7)11(16)18-9(10)4-6/h6-10H,2-5H2,1H3
InChIKeyVINBALTXSXQMKU-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.91
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[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate (CID 70331697) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate?
The InChIKey is VINBALTXSXQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-13(14,15)12(17)19-10-7-2-6-3-8(5-7)11(16)18-9(10)4-6/h6-10H,2-5H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate has a molecular weight of 274.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 70331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).