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

C15H13F5O6 — CID 58918627

IUPAC2,2,3,3,3-pentafluoropropyl 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)(F)F
InChIInChI=1S/C15H13F5O6/c1-2-7(21)25-10-5-3-6-9(13(23)26-11(6)10)8(5)12(22)24-4-14(16,17)15(18,19)20/h2,5-6,8-11H,1,3-4H2
InChIKeySXZRFOJCWQDOAT-UHFFFAOYSA-N
MW384.25 g/mol
LogP1.63
Rot. Bonds5

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

2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58918627) has the molecular formula C15H13F5O6 and a molecular weight of 384.25 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58918627
Molecular FormulaC15H13F5O6
Molecular Weight384.25 g/mol
Exact Mass384.06
IUPAC Name2,2,3,3,3-pentafluoropropyl 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)(F)F
InChIInChI=1S/C15H13F5O6/c1-2-7(21)25-10-5-3-6-9(13(23)26-11(6)10)8(5)12(22)24-4-14(16,17)15(18,19)20/h2,5-6,8-11H,1,3-4H2
InChIKeySXZRFOJCWQDOAT-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 51.63
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58918627) is 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 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)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is SXZRFOJCWQDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5O6/c1-2-7(21)25-10-5-3-6-9(13(23)26-11(6)10)8(5)12(22)24-4-14(16,17)15(18,19)20/h2,5-6,8-11H,1,3-4H2.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 384.25 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58918627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).