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

C6H8Br2O — CID 6544062

IUPAC(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane
SMILESBr[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C6H8Br2O/c7-3-1-5-6(9-5)2-4(3)8/h3-6H,1-2H2/t3-,4+,5+,6-
InChIKeyUPEVUGACLNEWPQ-GUCUJZIJSA-N
MW255.94 g/mol
LogP2.07
Rot. Bonds

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

(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane (PubChem CID 6544062) has the molecular formula C6H8Br2O and a molecular weight of 255.94 g/mol. Its IUPAC name is (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane
PubChem CID6544062
Molecular FormulaC6H8Br2O
Molecular Weight255.94 g/mol
Exact Mass253.89
IUPAC Name(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane
SMILESBr[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1Br
InChIInChI=1S/C6H8Br2O/c7-3-1-5-6(9-5)2-4(3)8/h3-6H,1-2H2/t3-,4+,5+,6-
InChIKeyUPEVUGACLNEWPQ-GUCUJZIJSA-N
XLogP2.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.94
LogP ≤ 52.07
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,3S,4R,6S)-3,4-dibromo-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,2S,4R,5S,7R,9S,11R)-4-bromo-8,14,15-trioxatetracyclo[9.2.1.12,5.07,9]pentadecane
CID 101239536
(1R,4R,5R,8R)-4,5-dibromo-9-oxabicyclo[6.1.0]nonane
CID 98553985
3,4-dimethyl-7-oxabicyclo[4.1.0]heptane;molecular hydrogen
CID 143301636
(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene
CID 95565085
12-bromo-5-(3-bromopropa-1,2-dienyl)-9-ethyl-4,8,13-trioxatricyclo[8.2.1.03,7]tridecane
CID 74000128
(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
CID 162902554
(1R,2R,5R,6R)-6-bromo-9-oxabicyclo[3.3.1]nonan-2-ol
CID 14492178
[(1R,5R)-6-oxabicyclo[3.1.0]hexan-3-yl]methanol
CID 124527310
[(1S,3S,4R,6R)-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methanol
CID 130841928
(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
CID 124836440
(1R,4R,6S,9S)-10-bromo-5-oxatricyclo[7.1.0.04,6]decane
CID 13003783
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane (CID 6544062) is (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane is Br[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1Br.
What is the InChIKey of (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UPEVUGACLNEWPQ-GUCUJZIJSA-N. The full InChI is InChI=1S/C6H8Br2O/c7-3-1-5-6(9-5)2-4(3)8/h3-6H,1-2H2/t3-,4+,5+,6-.
What are the key properties of (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane?
(1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane has a molecular weight of 255.94 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-3,4-dibromo-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 6544062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).