(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate

C11H9F3O4 — CID 22600963

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)C(F)=C(F)F
InChIInChI=1S/C11H9F3O4/c12-6(9(13)14)11(16)17-7-3-1-4-5(2-3)10(15)18-8(4)7/h3-5,7-8H,1-2H2
InChIKeyCEJYTNBCWAKTEV-UHFFFAOYSA-N
MW262.18 g/mol
LogP1.56
Rot. Bonds2

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate (PubChem CID 22600963) has the molecular formula C11H9F3O4 and a molecular weight of 262.18 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate
PubChem CID22600963
Molecular FormulaC11H9F3O4
Molecular Weight262.18 g/mol
Exact Mass262.05
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)C(F)=C(F)F
InChIInChI=1S/C11H9F3O4/c12-6(9(13)14)11(16)17-7-3-1-4-5(2-3)10(15)18-8(4)7/h3-5,7-8H,1-2H2
InChIKeyCEJYTNBCWAKTEV-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate (CID 22600963) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate is O=C(OC1C2CC3C(=O)OC1C3C2)C(F)=C(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate?
The InChIKey is CEJYTNBCWAKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4/c12-6(9(13)14)11(16)17-7-3-1-4-5(2-3)10(15)18-8(4)7/h3-5,7-8H,1-2H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate has a molecular weight of 262.18 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3,3-trifluoroprop-2-enoate is sourced from PubChem (CID 22600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).