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

C10H12F2O4 — CID 59602389

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H12F2O4/c1-10(11,12)9(14)16-6-3-2-5-4-7(6)15-8(5)13/h5-7H,2-4H2,1H3
InChIKeyHXVKAZIAXBZHQL-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.28
Rot. Bonds2

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

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (PubChem CID 59602389) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
PubChem CID59602389
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C10H12F2O4/c1-10(11,12)9(14)16-6-3-2-5-4-7(6)15-8(5)13/h5-7H,2-4H2,1H3
InChIKeyHXVKAZIAXBZHQL-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 (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate (CID 59602389) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
The InChIKey is HXVKAZIAXBZHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-10(11,12)9(14)16-6-3-2-5-4-7(6)15-8(5)13/h5-7H,2-4H2,1H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate 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 (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).