Structure Database (LMSD)
Common Name
Laurencenone A
Systematic Name
3β-bromo-2α-chloro-7-chamigren-9-one
Synonyms
LM ID
LMPR0103670002
Formula
C15H22OClBr
Exact Mass
Calculate m/z
332.054254
Status
Curated
3D model of Laurencenone A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
String Representations
InChiKey (Click to copy)
AOCXQJSHHUIKPB-QEJZJMRPSA-N
InChi (Click to copy)
InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15-/m0/s1
SMILES (Click to copy)
C1C(=O)CC(C)(C)[C@]2(CC[C@](C)(Br)[C@@H](Cl)C2)C=1C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
2
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
281.34
Topological Polar Surface Area
17.07
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
1
logP
5.44
Molar Refractivity
81.44
Admin
Created at
-
Updated at
13th Dec 2023