(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one

C13H11BrO2 — CID 102423582

IUPAC(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one
SMILESO=C1OCC=C[C@@]12C[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO2/c14-10-4-2-9(3-5-10)11-8-13(11)6-1-7-16-12(13)15/h1-6,11H,7-8H2/t11-,13+/m1/s1
InChIKeyGXCOUSYSASWAAS-YPMHNXCESA-N
MW279.13 g/mol
LogP3.04
Rot. Bonds1

About (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one

(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one (PubChem CID 102423582) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one
PubChem CID102423582
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one
SMILESO=C1OCC=C[C@@]12C[C@@H]2c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO2/c14-10-4-2-9(3-5-10)11-8-13(11)6-1-7-16-12(13)15/h1-6,11H,7-8H2/t11-,13+/m1/s1
InChIKeyGXCOUSYSASWAAS-YPMHNXCESA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one 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

(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
CID 66551755
1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one
CID 132576787
3-(4-bromophenyl)-N,2,2-trimethylcyclobutan-1-amine
CID 81418019
(8R)-8-(4-bromophenyl)-6-azaspiro[3.4]octan-5-one
CID 125450111
4-(4-bromophenyl)-1,3-dioxolan-2-one
CID 66961495
2-(4-bromophenyl)-1-ethylcyclopropan-1-amine
CID 84701862
(1S,4R,8S)-8-(4-bromophenyl)-6-chloro-4-methoxy-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
CID 177494601
(7S,11S)-7-(4-bromophenyl)-11-(furan-2-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
CID 16728087
6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11543372
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one?
The IUPAC name of (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one (CID 102423582) is (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one.
What is the SMILES notation for (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one?
The canonical SMILES for (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one is O=C1OCC=C[C@@]12C[C@@H]2c1ccc(Br)cc1.
What is the InChIKey of (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one?
The InChIKey is GXCOUSYSASWAAS-YPMHNXCESA-N. The full InChI is InChI=1S/C13H11BrO2/c14-10-4-2-9(3-5-10)11-8-13(11)6-1-7-16-12(13)15/h1-6,11H,7-8H2/t11-,13+/m1/s1.
What are the key properties of (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one?
(2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one has a molecular weight of 279.13 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-bromophenyl)-5-oxaspiro[2.5]oct-7-en-4-one is sourced from PubChem (CID 102423582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).