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

C10H12F2O4 — CID 58225729

IUPAC(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)CCC2CC1OC2=O
InChIInChI=1S/C10H12F2O4/c1-10(16-9(14)7(11)12)3-2-5-4-6(10)15-8(5)13/h5-7H,2-4H2,1H3
InChIKeyWADOPGRCEKKWFS-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.28
Rot. Bonds2

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

(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (PubChem CID 58225729) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
PubChem CID58225729
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC1(OC(=O)C(F)F)CCC2CC1OC2=O
InChIInChI=1S/C10H12F2O4/c1-10(16-9(14)7(11)12)3-2-5-4-6(10)15-8(5)13/h5-7H,2-4H2,1H3
InChIKeyWADOPGRCEKKWFS-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 (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The IUPAC name of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (CID 58225729) is (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is CC1(OC(=O)C(F)F)CCC2CC1OC2=O.
What is the InChIKey of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The InChIKey is WADOPGRCEKKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-10(16-9(14)7(11)12)3-2-5-4-6(10)15-8(5)13/h5-7H,2-4H2,1H3.
What are the key properties of (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
(4-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 (4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).