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

C11H12F2O6 — CID 58225821

IUPAC[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H12F2O6/c12-9(13)11(16)17-4-8(14)18-6-2-1-5-3-7(6)19-10(5)15/h5-7,9H,1-4H2
InChIKeyKRHSHSXEAYFFEP-UHFFFAOYSA-N
MW278.21 g/mol
LogP0.43
Rot. Bonds4

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

[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate (PubChem CID 58225821) has the molecular formula C11H12F2O6 and a molecular weight of 278.21 g/mol. Its IUPAC name is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate
PubChem CID58225821
Molecular FormulaC11H12F2O6
Molecular Weight278.21 g/mol
Exact Mass278.06
IUPAC Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate
SMILESO=C(COC(=O)C(F)F)OC1CCC2CC1OC2=O
InChIInChI=1S/C11H12F2O6/c12-9(13)11(16)17-4-8(14)18-6-2-1-5-3-7(6)19-10(5)15/h5-7,9H,1-4H2
InChIKeyKRHSHSXEAYFFEP-UHFFFAOYSA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate?
The IUPAC name of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate (CID 58225821) is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate is O=C(COC(=O)C(F)F)OC1CCC2CC1OC2=O.
What is the InChIKey of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate?
The InChIKey is KRHSHSXEAYFFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O6/c12-9(13)11(16)17-4-8(14)18-6-2-1-5-3-7(6)19-10(5)15/h5-7,9H,1-4H2.
What are the key properties of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate?
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate has a molecular weight of 278.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).