[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate

C12H14F2O5 — CID 59602314

IUPAC[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2CO
InChIInChI=1S/C12H14F2O5/c1-12(13,14)11(17)19-8-4-2-5-7(6(4)3-15)10(16)18-9(5)8/h4-9,15H,2-3H2,1H3
InChIKeyWNUHFPZLONDQQT-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.35
Rot. Bonds3

About [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate

[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate (PubChem CID 59602314) has the molecular formula C12H14F2O5 and a molecular weight of 276.24 g/mol. Its IUPAC name is [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate
PubChem CID59602314
Molecular FormulaC12H14F2O5
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2CO
InChIInChI=1S/C12H14F2O5/c1-12(13,14)11(17)19-8-4-2-5-7(6(4)3-15)10(16)18-9(5)8/h4-9,15H,2-3H2,1H3
InChIKeyWNUHFPZLONDQQT-UHFFFAOYSA-N
XLogP0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate?
The IUPAC name of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate (CID 59602314) is [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate.
What is the SMILES notation for [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate?
The canonical SMILES for [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2CO.
What is the InChIKey of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate?
The InChIKey is WNUHFPZLONDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5/c1-12(13,14)11(17)19-8-4-2-5-7(6(4)3-15)10(16)18-9(5)8/h4-9,15H,2-3H2,1H3.
What are the key properties of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate?
[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate has a molecular weight of 276.24 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 59602314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).