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

C10H12F2O4 — CID 58225808

IUPAC(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC1CC2CC(OC2=O)C1OC(=O)C(F)F
InChIInChI=1S/C10H12F2O4/c1-4-2-5-3-6(15-9(5)13)7(4)16-10(14)8(11)12/h4-8H,2-3H2,1H3
InChIKeyFCFLEZPKAWTMNZ-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.13
Rot. Bonds2

About (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate

(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (PubChem CID 58225808) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
PubChem CID58225808
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
SMILESCC1CC2CC(OC2=O)C1OC(=O)C(F)F
InChIInChI=1S/C10H12F2O4/c1-4-2-5-3-6(15-9(5)13)7(4)16-10(14)8(11)12/h4-8H,2-3H2,1H3
InChIKeyFCFLEZPKAWTMNZ-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The IUPAC name of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate (CID 58225808) is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is CC1CC2CC(OC2=O)C1OC(=O)C(F)F.
What is the InChIKey of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
The InChIKey is FCFLEZPKAWTMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-4-2-5-3-6(15-9(5)13)7(4)16-10(14)8(11)12/h4-8H,2-3H2,1H3.
What are the key properties of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate?
(3-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 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 58225808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).