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

C22H32F2O6 — CID 91165152

IUPAC[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C(C)(C)C
InChIInChI=1S/C22H32F2O6/c1-20(2,3)16-11-7-12(17(16)21(4,5)6)13(8-11)18(26)28-10-15(25)29-14-9-22(23,24)30-19(14)27/h11-14,16-17H,7-10H2,1-6H3
InChIKeyUEIABSYUSHLMNU-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.96
Rot. Bonds4

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

[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91165152) has the molecular formula C22H32F2O6 and a molecular weight of 430.49 g/mol. Its IUPAC name is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91165152
Molecular FormulaC22H32F2O6
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)C1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C(C)(C)C
InChIInChI=1S/C22H32F2O6/c1-20(2,3)16-11-7-12(17(16)21(4,5)6)13(8-11)18(26)28-10-15(25)29-14-9-22(23,24)30-19(14)27/h11-14,16-17H,7-10H2,1-6H3
InChIKeyUEIABSYUSHLMNU-UHFFFAOYSA-N
XLogP3.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.96
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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (CID 91165152) is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)C1C2CC(C(=O)OCC(=O)OC3CC(F)(F)OC3=O)C(C2)C1C(C)(C)C.
What is the InChIKey of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UEIABSYUSHLMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O6/c1-20(2,3)16-11-7-12(17(16)21(4,5)6)13(8-11)18(26)28-10-15(25)29-14-9-22(23,24)30-19(14)27/h11-14,16-17H,7-10H2,1-6H3.
What are the key properties of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 430.49 g/mol, XLogP of 3.96, 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-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91165152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).