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

C12H14F2O4 — CID 129015310

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate
SMILESO=C(OC1C2CC3CC(C2)C(=O)OC1C3)C(F)F
InChIInChI=1S/C12H14F2O4/c13-10(14)12(16)18-9-6-1-5-2-7(4-6)11(15)17-8(9)3-5/h5-10H,1-4H2
InChIKeyRMGPALFPHUSVKR-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.52
Rot. Bonds2

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

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate (PubChem CID 129015310) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate
PubChem CID129015310
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate
SMILESO=C(OC1C2CC3CC(C2)C(=O)OC1C3)C(F)F
InChIInChI=1S/C12H14F2O4/c13-10(14)12(16)18-9-6-1-5-2-7(4-6)11(15)17-8(9)3-5/h5-10H,1-4H2
InChIKeyRMGPALFPHUSVKR-UHFFFAOYSA-N
XLogP1.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.52
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-difluoroacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate (CID 129015310) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate is O=C(OC1C2CC3CC(C2)C(=O)OC1C3)C(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate?
The InChIKey is RMGPALFPHUSVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c13-10(14)12(16)18-9-6-1-5-2-7(4-6)11(15)17-8(9)3-5/h5-10H,1-4H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate has a molecular weight of 260.24 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 (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate is sourced from PubChem (CID 129015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).