(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane

C8H12Br2O — CID 124922220

IUPAC(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@@]12C[C@@H](Br)[C@@H](Br)C[C@]1(C)O2
InChIInChI=1S/C8H12Br2O/c1-7-3-5(9)6(10)4-8(7,2)11-7/h5-6H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyZQEYVDVWGJJBOA-KVFPUHGPSA-N
MW283.99 g/mol
LogP2.85
Rot. Bonds

About (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane

(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 124922220) has the molecular formula C8H12Br2O and a molecular weight of 283.99 g/mol. Its IUPAC name is (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID124922220
Molecular FormulaC8H12Br2O
Molecular Weight283.99 g/mol
Exact Mass281.93
IUPAC Name(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@@]12C[C@@H](Br)[C@@H](Br)C[C@]1(C)O2
InChIInChI=1S/C8H12Br2O/c1-7-3-5(9)6(10)4-8(7,2)11-7/h5-6H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyZQEYVDVWGJJBOA-KVFPUHGPSA-N
XLogP2.85
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.99
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane 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,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
CID 98095280
(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 99952725
(1R,3R,4R,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 98553630
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
(2-bromo-1-methylcyclopropyl)-trimethylsilane
CID 67276788
3-bromo-1,1,4-trimethylcyclopentane
CID 106663442
1,5-dimethyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 45120452
(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
CID 134855229
2-bromo-5-(bromomethyl)-3,3-dimethyloxolane
CID 10355860
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037
3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 124922220) is (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane is C[C@@]12C[C@@H](Br)[C@@H](Br)C[C@]1(C)O2.
What is the InChIKey of (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZQEYVDVWGJJBOA-KVFPUHGPSA-N. The full InChI is InChI=1S/C8H12Br2O/c1-7-3-5(9)6(10)4-8(7,2)11-7/h5-6H,3-4H2,1-2H3/t5-,6+,7-,8+.
What are the key properties of (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane?
(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 283.99 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 124922220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).