(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione

C10H11FO3 — CID 100929142

IUPAC(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCO[C@H]1C[C@H]2C=C(F)[C@@H]1C(=O)C2=O
InChIInChI=1S/C10H11FO3/c1-2-14-7-4-5-3-6(11)8(7)10(13)9(5)12/h3,5,7-8H,2,4H2,1H3/t5-,7+,8+/m1/s1
InChIKeyITKWFOMQOWUXDA-DTLFHODZSA-N
MW198.19 g/mol
LogP1.03
Rot. Bonds2

About (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione

(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 100929142) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID100929142
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCO[C@H]1C[C@H]2C=C(F)[C@@H]1C(=O)C2=O
InChIInChI=1S/C10H11FO3/c1-2-14-7-4-5-3-6(11)8(7)10(13)9(5)12/h3,5,7-8H,2,4H2,1H3/t5-,7+,8+/m1/s1
InChIKeyITKWFOMQOWUXDA-DTLFHODZSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-8-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080755
7-Ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135081131
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
7-Butoxybicyclo[2.2.2]oct-5-en-2-one
CID 134975152
5-Chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080861
(1S,4S,8R)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929143
(1R,4R,7R)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929166
(1R,4R,7S)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929167
(1R,4R,7S)-7-ethoxy-5,6-dimethylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929169
(1R,4R)-7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11008804
(1S,4S)-8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11116916

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione (CID 100929142) is (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione is CCO[C@H]1C[C@H]2C=C(F)[C@@H]1C(=O)C2=O.
What is the InChIKey of (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is ITKWFOMQOWUXDA-DTLFHODZSA-N. The full InChI is InChI=1S/C10H11FO3/c1-2-14-7-4-5-3-6(11)8(7)10(13)9(5)12/h3,5,7-8H,2,4H2,1H3/t5-,7+,8+/m1/s1.
What are the key properties of (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione?
(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 198.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 100929142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).