(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

C9H11FO2 — CID 10487351

IUPAC(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@@H]2C=C[C@H]1[C@@H](CCF)C2
InChIInChI=1S/C9H11FO2/c10-4-3-6-5-7-1-2-8(6)9(11)12-7/h1-2,6-8H,3-5H2/t6-,7+,8-/m0/s1
InChIKeyIBEIXVBSDIWLPO-RNJXMRFFSA-N
MW170.18 g/mol
LogP1.46
Rot. Bonds2

About (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 10487351) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID10487351
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1O[C@@H]2C=C[C@H]1[C@@H](CCF)C2
InChIInChI=1S/C9H11FO2/c10-4-3-6-5-7-1-2-8(6)9(11)12-7/h1-2,6-8H,3-5H2/t6-,7+,8-/m0/s1
InChIKeyIBEIXVBSDIWLPO-RNJXMRFFSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 10487351) is (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is O=C1O[C@@H]2C=C[C@H]1[C@@H](CCF)C2.
What is the InChIKey of (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is IBEIXVBSDIWLPO-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H11FO2/c10-4-3-6-5-7-1-2-8(6)9(11)12-7/h1-2,6-8H,3-5H2/t6-,7+,8-/m0/s1.
What are the key properties of (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 170.18 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 10487351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).