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

C12H14F2O6 — CID 59602497

IUPAC[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C12H14F2O6/c1-12(13,14)11(17)18-5-9(15)19-7-3-2-6-4-8(7)20-10(6)16/h6-8H,2-5H2,1H3
InChIKeyBKEBMASRHTTZHF-UHFFFAOYSA-N
MW292.23 g/mol
LogP0.82
Rot. Bonds4

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

[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate (PubChem CID 59602497) has the molecular formula C12H14F2O6 and a molecular weight of 292.23 g/mol. Its IUPAC name is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate
PubChem CID59602497
Molecular FormulaC12H14F2O6
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C12H14F2O6/c1-12(13,14)11(17)18-5-9(15)19-7-3-2-6-4-8(7)20-10(6)16/h6-8H,2-5H2,1H3
InChIKeyBKEBMASRHTTZHF-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 50.82
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-difluoropropanoate?
The IUPAC name of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate (CID 59602497) is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate?
The InChIKey is BKEBMASRHTTZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6/c1-12(13,14)11(17)18-5-9(15)19-7-3-2-6-4-8(7)20-10(6)16/h6-8H,2-5H2,1H3.
What are the key properties of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate?
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate has a molecular weight of 292.23 g/mol, XLogP of 0.82, 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-difluoropropanoate is sourced from PubChem (CID 59602497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).