(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C6H5FO3 — CID 177414980

IUPAC(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(F)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H5FO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6+/m0/s1
InChIKeyAULOPSOAILWXGL-BBIVZNJYSA-N
MW144.10 g/mol
LogP0.16
Rot. Bonds

About (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 177414980) has the molecular formula C6H5FO3 and a molecular weight of 144.10 g/mol. Its IUPAC name is (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID177414980
Molecular FormulaC6H5FO3
Molecular Weight144.10 g/mol
Exact Mass144.02
IUPAC Name(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESO=C1C(F)=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H5FO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6+/m0/s1
InChIKeyAULOPSOAILWXGL-BBIVZNJYSA-N
XLogP0.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.10
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

Levoglucosenone
CID 699486
6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
(1R,5S)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 145961431
1,6-anhydro-3-bromo-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 11458381
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CID 566824
1,6-Anhydro-3,4-dideoxy-glycero-hex-3-enopyranos-2-ulose
CID 148030
(1S,5R)-3-(trifluoromethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 177545861
1,6-Anhydro-3,4-dideoxy-a-d-glycero-hex-3-enopyranose-2-ulose (1s,5r)-6,8-dioxobicyclo[3.2.1]oct-2-en-4-one
CID 699488
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one, 3-iodo-, (1S,5R)-
CID 8027251
1,6-anhydro-3,4-dideoxy-4-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 10034698
Isolevoglucosenone
CID 3563503
6,8-Dioxabicyclo[3.2.1]oct-3-en-2-one, (1S,5S)-
CID 11378492

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 177414980) is (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is O=C1C(F)=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is AULOPSOAILWXGL-BBIVZNJYSA-N. The full InChI is InChI=1S/C6H5FO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6+/m0/s1.
What are the key properties of (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 144.10 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-fluoro-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 177414980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).