Structure Database (LMSD)
Common Name
Stemobenoid A
Systematic Name
Synonyms
3D model of Stemobenoid 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
References
String Representations
InChiKey (Click to copy)
ITARVNSTXKENDC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-11-13(16(21-3)10-14(18)17(11)19)9-8-12-6-4-5-7-15(12)20-2/h4-7,10H,8-9H2,1-3H3
SMILES (Click to copy)
C1(=O)C=C(OC)C(CCC2=C(OC)C=CC=C2)=C(C)C1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
2
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
283.72
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
2.63
Molar Refractivity
79.12
Admin
Created at
27th Jul 2020
Updated at
4th Feb 2021