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

C19H17F5O7 — CID 58918607

IUPAC2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)(F)F)C1CC2C=CC1O2
InChIInChI=1S/C19H17F5O7/c20-18(21,19(22,23)24)5-28-16(26)11-8-4-9-12(11)17(27)31-14(9)13(8)30-15(25)7-3-6-1-2-10(7)29-6/h1-2,6-14H,3-5H2
InChIKeyBLISDNQUMIAXII-UHFFFAOYSA-N
MW452.33 g/mol
LogP1.79
Rot. Bonds5

About 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

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 (PubChem CID 58918607) has the molecular formula C19H17F5O7 and a molecular weight of 452.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58918607
Molecular FormulaC19H17F5O7
Molecular Weight452.33 g/mol
Exact Mass452.09
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-(7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)(F)F)C1CC2C=CC1O2
InChIInChI=1S/C19H17F5O7/c20-18(21,19(22,23)24)5-28-16(26)11-8-4-9-12(11)17(27)31-14(9)13(8)30-15(25)7-3-6-1-2-10(7)29-6/h1-2,6-14H,3-5H2
InChIKeyBLISDNQUMIAXII-UHFFFAOYSA-N
XLogP1.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 156681644
2-(2-iodoacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 154609616
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623058
[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
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)C(F)(F)F)C1CC2C=CC1O2.
What is the InChIKey of 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?
The InChIKey is BLISDNQUMIAXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O7/c20-18(21,19(22,23)24)5-28-16(26)11-8-4-9-12(11)17(27)31-14(9)13(8)30-15(25)7-3-6-1-2-10(7)29-6/h1-2,6-14H,3-5H2.
What are the key properties of 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?
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 has a molecular weight of 452.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58918607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).