Structure Database (LMSD)
Common Name
LLU-alpha
Systematic Name
(2S)-2,7,8-Trimethyl-6-hydroxychroman-2-propanoic acid
Synonyms
3D model of LLU-alpha
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
References
String Representations
InChiKey (Click to copy)
VMJQLPNCUPGMNQ-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)/t15-/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC(=O)O)(C)CCC=2C=C1O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
2
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
257.04
Topological Polar Surface Area
68.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
3.24
Molar Refractivity
72.32
Admin
Created at
4th Jun 2021
Updated at
4th Jun 2021