Structure Database (LMSD)
Systematic Name
5-Hydroxy-10-prenyl-7,8-dihydro-7,8-trans-dimethyl-4-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
LCHRCBXGRPWRBG-GJZGRUSLSA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-13(2)10-11-17-24-20(18(12-19(26)30-24)16-8-6-5-7-9-16)23(28)21-22(27)14(3)15(4)29-25(17)21/h5-10,12,14-15,28H,11H2,1-4H3/t14-,15-/m0/s1
SMILES (Click to copy)
C12O[C@@H](C)[C@H](C)C(=O)C1=C(O)C1C(C3C=CC=CC=3)=CC(=O)OC=1C=2C/C=C(/C)\C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
3
Rotatable Bonds
3
Van der Waals Molecular Volume
376.47
Topological Polar Surface Area
78.81
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
6.46
Molar Refractivity
116.92
Admin
Created at
-
Updated at
-