2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H14F6O6 — CID 89345042

IUPAC2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H14F6O6/c1-2-7(23)27-10-5-3-6-9(13(25)28-11(6)10)8(5)12(24)26-4-15(18,19)14(17)16(20,21)22/h2,5-6,8-11,14H,1,3-4H2
InChIKeyDYKSFJUFYNMXDB-UHFFFAOYSA-N
MW416.27 g/mol
LogP1.97
Rot. Bonds6

About 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89345042) has the molecular formula C16H14F6O6 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89345042
Molecular FormulaC16H14F6O6
Molecular Weight416.27 g/mol
Exact Mass416.07
IUPAC Name2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H14F6O6/c1-2-7(23)27-10-5-3-6-9(13(25)28-11(6)10)8(5)12(24)26-4-15(18,19)14(17)16(20,21)22/h2,5-6,8-11,14H,1,3-4H2
InChIKeyDYKSFJUFYNMXDB-UHFFFAOYSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918607
[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 159676865
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123980689
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
CID 164747576
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
CID 163804710
CID 163804710

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89345042) is 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DYKSFJUFYNMXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O6/c1-2-7(23)27-10-5-3-6-9(13(25)28-11(6)10)8(5)12(24)26-4-15(18,19)14(17)16(20,21)22/h2,5-6,8-11,14H,1,3-4H2.
What are the key properties of 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 416.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 89345042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).