1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C16H14F6O6 — CID 59371043

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H14F6O6/c1-5(2)10(23)26-8-6-3-7-9(8)27-12(24)14(7,4-6)13(25)28-11(15(17,18)19)16(20,21)22/h6-9,11H,1,3-4H2,2H3
InChIKeyQTFNAHJGXRKVHG-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.46
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 59371043) has the molecular formula C16H14F6O6 and a molecular weight of 416.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID59371043
Molecular FormulaC16H14F6O6
Molecular Weight416.27 g/mol
Exact Mass416.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C16H14F6O6/c1-5(2)10(23)26-8-6-3-7-9(8)27-12(24)14(7,4-6)13(25)28-11(15(17,18)19)16(20,21)22/h6-9,11H,1,3-4H2,2H3
InChIKeyQTFNAHJGXRKVHG-UHFFFAOYSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 59371043) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is QTFNAHJGXRKVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O6/c1-5(2)10(23)26-8-6-3-7-9(8)27-12(24)14(7,4-6)13(25)28-11(15(17,18)19)16(20,21)22/h6-9,11H,1,3-4H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 416.27 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 59371043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).