(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

C8H11IO2 — CID 11323077

IUPAC(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC[C@@H]1C[C@H](I)[C@@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C8H11IO2/c1-4-2-6(9)7-3-5(4)8(10)11-7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyZVHBATFZGOEACL-JWXFUTCRSA-N
MW266.08 g/mol
LogP1.76
Rot. Bonds

About (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11323077) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11323077
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC[C@@H]1C[C@H](I)[C@@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C8H11IO2/c1-4-2-6(9)7-3-5(4)8(10)11-7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyZVHBATFZGOEACL-JWXFUTCRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.76
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 (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (CID 11323077) is (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is C[C@@H]1C[C@H](I)[C@@H]2C[C@H]1C(=O)O2.
What is the InChIKey of (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is ZVHBATFZGOEACL-JWXFUTCRSA-N. The full InChI is InChI=1S/C8H11IO2/c1-4-2-6(9)7-3-5(4)8(10)11-7/h4-7H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
(1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 266.08 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-iodo-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11323077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).