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

C11H12F2O5 — CID 58225700

IUPAC[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2CO)C(F)F
InChIInChI=1S/C11H12F2O5/c12-9(13)11(16)18-7-3-1-4-6(5(3)2-14)10(15)17-8(4)7/h3-9,14H,1-2H2
InChIKeyDTRPWBRBKMTIJM-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.04
Rot. Bonds3

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

[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate (PubChem CID 58225700) has the molecular formula C11H12F2O5 and a molecular weight of 262.21 g/mol. Its IUPAC name is [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate
PubChem CID58225700
Molecular FormulaC11H12F2O5
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2CO)C(F)F
InChIInChI=1S/C11H12F2O5/c12-9(13)11(16)18-7-3-1-4-6(5(3)2-14)10(15)17-8(4)7/h3-9,14H,1-2H2
InChIKeyDTRPWBRBKMTIJM-UHFFFAOYSA-N
XLogP-0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.04
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-difluoroacetate?
The IUPAC name of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate (CID 58225700) is [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate.
What is the SMILES notation for [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate?
The canonical SMILES for [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate is O=C(OC1C2CC3C1OC(=O)C3C2CO)C(F)F.
What is the InChIKey of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate?
The InChIKey is DTRPWBRBKMTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5/c12-9(13)11(16)18-7-3-1-4-6(5(3)2-14)10(15)17-8(4)7/h3-9,14H,1-2H2.
What are the key properties of [9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate?
[9-(hydroxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-difluoroacetate has a molecular weight of 262.21 g/mol, XLogP of -0.04, 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-difluoroacetate is sourced from PubChem (CID 58225700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).