(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

C7H8FIO2 — CID 155624547

IUPAC(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2CC1(F)CC[C@@H]2I
InChIInChI=1S/C7H8FIO2/c8-7-2-1-4(9)5(3-7)11-6(7)10/h4-5H,1-3H2/t4-,5-,7?/m0/s1
InChIKeyGYJJOFHCRICCRX-CNGBTNQNSA-N
MW270.04 g/mol
LogP1.61
Rot. Bonds

About (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 155624547) has the molecular formula C7H8FIO2 and a molecular weight of 270.04 g/mol. Its IUPAC name is (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID155624547
Molecular FormulaC7H8FIO2
Molecular Weight270.04 g/mol
Exact Mass269.96
IUPAC Name(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2CC1(F)CC[C@@H]2I
InChIInChI=1S/C7H8FIO2/c8-7-2-1-4(9)5(3-7)11-6(7)10/h4-5H,1-3H2/t4-,5-,7?/m0/s1
InChIKeyGYJJOFHCRICCRX-CNGBTNQNSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.04
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (CID 155624547) is (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@H]2CC1(F)CC[C@@H]2I.
What is the InChIKey of (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GYJJOFHCRICCRX-CNGBTNQNSA-N. The full InChI is InChI=1S/C7H8FIO2/c8-7-2-1-4(9)5(3-7)11-6(7)10/h4-5H,1-3H2/t4-,5-,7?/m0/s1.
What are the key properties of (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
(4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 270.04 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-fluoro-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 155624547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).