6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one

C16H19FO2 — CID 166174323

IUPAC6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one
SMILESO=C(CCCCCF)[C@H]1C[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C16H19FO2/c17-9-5-1-2-8-14(18)13-10-15-11-6-3-4-7-12(11)16(13)19-15/h3-4,6-7,13,15-16H,1-2,5,8-10H2/t13-,15-,16-/m1/s1
InChIKeyRZVAFCHUFZVEPK-FVQBIDKESA-N
MW262.32 g/mol
LogP3.92
Rot. Bonds6

About 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one

6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one (PubChem CID 166174323) has the molecular formula C16H19FO2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one.

Molecular Properties

Compound Name6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one
PubChem CID166174323
Molecular FormulaC16H19FO2
Molecular Weight262.32 g/mol
Exact Mass262.14
IUPAC Name6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one
SMILESO=C(CCCCCF)[C@H]1C[C@H]2O[C@@H]1c1ccccc12
InChIInChI=1S/C16H19FO2/c17-9-5-1-2-8-14(18)13-10-15-11-6-3-4-7-12(11)16(13)19-15/h3-4,6-7,13,15-16H,1-2,5,8-10H2/t13-,15-,16-/m1/s1
InChIKeyRZVAFCHUFZVEPK-FVQBIDKESA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one?
The IUPAC name of 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one (CID 166174323) is 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one.
What is the SMILES notation for 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one?
The canonical SMILES for 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one is O=C(CCCCCF)[C@H]1C[C@H]2O[C@@H]1c1ccccc12.
What is the InChIKey of 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one?
The InChIKey is RZVAFCHUFZVEPK-FVQBIDKESA-N. The full InChI is InChI=1S/C16H19FO2/c17-9-5-1-2-8-14(18)13-10-15-11-6-3-4-7-12(11)16(13)19-15/h3-4,6-7,13,15-16H,1-2,5,8-10H2/t13-,15-,16-/m1/s1.
What are the key properties of 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one?
6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one has a molecular weight of 262.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(1R,8S,9S)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]hexan-1-one is sourced from PubChem (CID 166174323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).