(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

C12H16F2O4 — CID 58225693

IUPAC(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC1CC2CC(C)(OC2=O)C1OC(=O)C(C)(F)F
InChIInChI=1S/C12H16F2O4/c1-6-4-7-5-11(2,18-9(7)15)8(6)17-10(16)12(3,13)14/h6-8H,4-5H2,1-3H3
InChIKeyOMRXQTXRGGTCLB-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.91
Rot. Bonds2

About (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate

(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (PubChem CID 58225693) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
PubChem CID58225693
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC1CC2CC(C)(OC2=O)C1OC(=O)C(C)(F)F
InChIInChI=1S/C12H16F2O4/c1-6-4-7-5-11(2,18-9(7)15)8(6)17-10(16)12(3,13)14/h6-8H,4-5H2,1-3H3
InChIKeyOMRXQTXRGGTCLB-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The IUPAC name of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (CID 58225693) is (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The canonical SMILES for (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is CC1CC2CC(C)(OC2=O)C1OC(=O)C(C)(F)F.
What is the InChIKey of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The InChIKey is OMRXQTXRGGTCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O4/c1-6-4-7-5-11(2,18-9(7)15)8(6)17-10(16)12(3,13)14/h6-8H,4-5H2,1-3H3.
What are the key properties of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate has a molecular weight of 262.25 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 (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 58225693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).