Structure Database (LMSD)
Common Name
5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Systematic Name
Synonyms
3D model of 5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Biological Context
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
NTKOJTKKDRUJDE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-21(2)7-6-12-16(27-21)10-18-19(20(12)24)14(23)9-15(26-18)11-4-5-13(22)17(8-11)25-3/h4-10,22,24H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(OC)C=3)OC=1C=C1OC(C)(C)C=CC1=C2O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
318.70
Topological Polar Surface Area
91.20
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
5.25
Molar Refractivity
102.16
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Updated at
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