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Isoarundinin I

CAT: 0013-GTR19260656Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260656Size:10 mg
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Description
Isoarundinin I
CAS Number
151538-57-7
Purity
95.0% (HPLC)
Notes
For research use only.

Chemical Information

Isoarundinin I

4-(4-Hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol has been reported in Pleione yunnanensis, Arundina graminifolia, and other organisms with data available.

CAS Number151538-57-7
PubChem CID11187204
IUPAC Name3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
Molecular FormulaC22H22O4
Molecular Weight350.4
XLogP5
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity407
SMILES
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O
InChI
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3
InChIKey
GSRRYHALFWAEMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoarundinin I
CAS: 151538-57-7
CID: 11187204
Formula: C22H22O4
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass350.15180918
Monoisotopic Mass350.15180918
Topological Polar Surface Area69.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity407
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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