Structure Database (LMSD)
Common Name
Katsuurenyne B
Systematic Name
Synonyms
LM ID
LMPK02000056
Formula
C15H17O2Br3
Exact Mass
Calculate m/z
465.877863
Status
Active
3D model of Katsuurenyne B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
ITLCGHAZRMVNRW-XRCCKWKSSA-N
InChi (Click to copy)
InChI=1S/C15H17Br3O2/c1-3-5-6-7-15(17,18)14-9-13-12(20-14)8-11(19-13)10(16)4-2/h1,5-6,9-13H,4,7-8H2,2H3/b6-5-/t10-,11+,12+,13+/m1/s1
SMILES (Click to copy)
[C@]12([H])C[C@]([C@]([H])(Br)CC)([H])O[C@@]1([H])C=C(C(Br)(Br)C/C=C\C#C)O2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
2
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
308.20
Topological Polar Surface Area
22.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
6.10
Molar Refractivity
94.97
Admin
Created at
7th Jun 2020
Updated at
14th Dec 2020