Structure Database (LMSD)
Common Name
alpha-Santonin
Systematic Name
Synonyms
3D model of alpha-Santonin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
XJHDMGJURBVLLE-BOCCBSBMSA-N
InChi (Click to copy)
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
SMILES (Click to copy)
[C@H]12OC([C@@H](C)[C@@H]1CC[C@@]1(C)C=CC(=O)C(C)=C21)=O
References
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
3
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
246.79
Topological Polar Surface Area
45.44
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
2.71
Molar Refractivity
67.23
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Created at
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Updated at
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