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

C10H12F2O4 — CID 58225911

IUPAC(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC12CC(CCC1OC(=O)C(F)F)C(=O)O2
InChIInChI=1S/C10H12F2O4/c1-10-4-5(8(13)16-10)2-3-6(10)15-9(14)7(11)12/h5-7H,2-4H2,1H3
InChIKeySKXKNRQEFAAYSY-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.28
Rot. Bonds2

About (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate

(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (PubChem CID 58225911) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
PubChem CID58225911
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC12CC(CCC1OC(=O)C(F)F)C(=O)O2
InChIInChI=1S/C10H12F2O4/c1-10-4-5(8(13)16-10)2-3-6(10)15-9(14)7(11)12/h5-7H,2-4H2,1H3
InChIKeySKXKNRQEFAAYSY-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (CID 58225911) is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is CC12CC(CCC1OC(=O)C(F)F)C(=O)O2.
What is the InChIKey of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The InChIKey is SKXKNRQEFAAYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-10-4-5(8(13)16-10)2-3-6(10)15-9(14)7(11)12/h5-7H,2-4H2,1H3.
What are the key properties of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate has a molecular weight of 234.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).