Structure Database (LMSD)
Common Name
2-hydroxy-5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Systematic Name
2-hydroxy-5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
Synonyms
3D model of 2-hydroxy-5-methoxy-3-(2R-acetoxy-tridecyl)-1,4-benzoquinone
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
String Representations
InChiKey (Click to copy)
ZYWAVLTZNSYXDF-QGZVFWFLSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-4-5-6-7-8-9-10-11-12-13-17(28-16(2)23)14-18-21(25)19(24)15-20(27-3)22(18)26/h15,17,25H,4-14H2,1-3H3/t17-/m1/s1
SMILES (Click to copy)
C1(OC)C(=O)C(C[C@H](OC(C)=O)CCCCCCCCCCC)=C(O)C(=O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ardisia virens
(#1073920)
Magnoliopsida
(#3398)
Cytotoxic alkyl benzoquinones and alkyl phenols from Ardisia virens.,
Phytochemistry, 2009
Phytochemistry, 2009
Pubmed ID:
19833361
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
1
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
416.34
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
5.01
Molar Refractivity
107.29
Admin
Created at
12th May 2020
Updated at
2nd Feb 2021