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

C13H12Br2O2 — CID 11667632

IUPAC(1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1[C@H](c1ccccc1Br)C[C@H]2Br
InChIInChI=1S/C13H12Br2O2/c14-10-4-2-1-3-7(10)8-5-11(15)12-6-9(8)13(16)17-12/h1-4,8-9,11-12H,5-6H2/t8-,9+,11+,12-/m0/s1
InChIKeyFORBTARUIKCERZ-SPFNVWMYSA-N
MW360.05 g/mol
LogP3.63
Rot. Bonds1

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

(1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 11667632) has the molecular formula C13H12Br2O2 and a molecular weight of 360.05 g/mol. Its IUPAC name is (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID11667632
Molecular FormulaC13H12Br2O2
Molecular Weight360.05 g/mol
Exact Mass357.92
IUPAC Name(1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@H]2C[C@@H]1[C@H](c1ccccc1Br)C[C@H]2Br
InChIInChI=1S/C13H12Br2O2/c14-10-4-2-1-3-7(10)8-5-11(15)12-6-9(8)13(16)17-12/h1-4,8-9,11-12H,5-6H2/t8-,9+,11+,12-/m0/s1
InChIKeyFORBTARUIKCERZ-SPFNVWMYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one (CID 11667632) is (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@H]2C[C@@H]1[C@H](c1ccccc1Br)C[C@H]2Br.
What is the InChIKey of (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is FORBTARUIKCERZ-SPFNVWMYSA-N. The full InChI is InChI=1S/C13H12Br2O2/c14-10-4-2-1-3-7(10)8-5-11(15)12-6-9(8)13(16)17-12/h1-4,8-9,11-12H,5-6H2/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one?
(1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 360.05 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-4-bromo-2-(2-bromophenyl)-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11667632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).