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

C7H9IO2 — CID 13487220

IUPAC(1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1CC[C@@H]2I
InChIInChI=1S/C7H9IO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyALVFLEWPYOOJPZ-ZLUOBGJFSA-N
MW252.05 g/mol
LogP1.52
Rot. Bonds

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

(1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 13487220) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID13487220
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name(1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1CC[C@@H]2I
InChIInChI=1S/C7H9IO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m0/s1
InChIKeyALVFLEWPYOOJPZ-ZLUOBGJFSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.52
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 (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (CID 13487220) is (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@H]2C[C@@H]1CC[C@@H]2I.
What is the InChIKey of (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is ALVFLEWPYOOJPZ-ZLUOBGJFSA-N. The full InChI is InChI=1S/C7H9IO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m0/s1.
What are the key properties of (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
(1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 252.05 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 13487220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).