[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H20F2O6 — CID 58226026

IUPAC[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C
InChIInChI=1S/C16H20F2O6/c1-7-8(2)10-3-9(7)4-11(10)14(20)22-6-13(19)23-12-5-16(17,18)24-15(12)21/h7-12H,3-6H2,1-2H3
InChIKeyUEDZBJZLNLBJDC-UHFFFAOYSA-N
MW346.33 g/mol
LogP1.91
Rot. Bonds4

About [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58226026) has the molecular formula C16H20F2O6 and a molecular weight of 346.33 g/mol. Its IUPAC name is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58226026
Molecular FormulaC16H20F2O6
Molecular Weight346.33 g/mol
Exact Mass346.12
IUPAC Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C
InChIInChI=1S/C16H20F2O6/c1-7-8(2)10-3-9(7)4-11(10)14(20)22-6-13(19)23-12-5-16(17,18)24-15(12)21/h7-12H,3-6H2,1-2H3
InChIKeyUEDZBJZLNLBJDC-UHFFFAOYSA-N
XLogP1.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.91
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-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58226026) is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C.
What is the InChIKey of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UEDZBJZLNLBJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O6/c1-7-8(2)10-3-9(7)4-11(10)14(20)22-6-13(19)23-12-5-16(17,18)24-15(12)21/h7-12H,3-6H2,1-2H3.
What are the key properties of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58226026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).