(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

C10H10F2O5 — CID 59602511

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H10F2O5/c1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h3-7H,2H2,1H3
InChIKeyIWKKWDBWRBUGKF-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.27
Rot. Bonds2

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (PubChem CID 59602511) has the molecular formula C10H10F2O5 and a molecular weight of 248.18 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
PubChem CID59602511
Molecular FormulaC10H10F2O5
Molecular Weight248.18 g/mol
Exact Mass248.05
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H10F2O5/c1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h3-7H,2H2,1H3
InChIKeyIWKKWDBWRBUGKF-UHFFFAOYSA-N
XLogP0.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (CID 59602511) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
The InChIKey is IWKKWDBWRBUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O5/c1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h3-7H,2H2,1H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate has a molecular weight of 248.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 59602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).