(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane

C6H9BrO2 — CID 51029462

IUPAC(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane
SMILESBr[C@@H]1CC[C@@H]2CO[C@H]1O2
InChIInChI=1S/C6H9BrO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyMAIUQAOEFRYBOB-PBXRRBTRSA-N
MW193.04 g/mol
LogP1.29
Rot. Bonds

About (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane

(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 51029462) has the molecular formula C6H9BrO2 and a molecular weight of 193.04 g/mol. Its IUPAC name is (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane
PubChem CID51029462
Molecular FormulaC6H9BrO2
Molecular Weight193.04 g/mol
Exact Mass191.98
IUPAC Name(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane
SMILESBr[C@@H]1CC[C@@H]2CO[C@H]1O2
InChIInChI=1S/C6H9BrO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyMAIUQAOEFRYBOB-PBXRRBTRSA-N
XLogP1.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 26342888
6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 44616005
4-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657862
(1S,2R)-2-bromo-9-oxabicyclo[3.3.1]nonane
CID 130763635
(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 10725463
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
(3R,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 90963078
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
6,8-dioxabicyclo[3.2.1]octane;ethane
CID 156638289
2-bromo-9-oxabicyclo[4.2.1]nonane
CID 580511
2-(3,8-dioxabicyclo[3.2.1]octan-2-yl)ethanol
CID 54175328
(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 40522782

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane (CID 51029462) is (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane is Br[C@@H]1CC[C@@H]2CO[C@H]1O2.
What is the InChIKey of (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is MAIUQAOEFRYBOB-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H9BrO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3H2/t4-,5-,6+/m1/s1.
What are the key properties of (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane?
(1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 193.04 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-bromo-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 51029462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).