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Dide-O-methylgrandisin

CAT: 0013-GTR19218312-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218312-01Size:5 mg
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Description
Dide-O-methylgrandisin is a diaryltetrahydrofuran-type neolignan used as a reference compound in pharmacological research. It serves as an investigative tool in bioactivity studies, with research exploring its potential in vitro activities.
CAS Number
50393-98-1
Smiles
C[C@H]1[C@@H] (O[C@H] ([C@@H]1C) C2=CC (OC) =C (O) C (OC) =C2) C3=CC (OC) =C (O) C (OC) =C3
Molecular Formula
C22H28O7
Molecular Weight
404.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dide-O-methylgrandisin
CAS Number50393-98-1
PubChem CID102520996
IUPAC Name4-[(2R,3R,4R,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Molecular FormulaC22H28O7
Molecular Weight404.5
XLogP3.7
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity445
SMILES
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
InChI
InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3/t11-,12-,21-,22-/m1/s1
InChIKey
CAUANPLJFMVCHO-LGYONYEGSA-N
Chemical Structure
2D Structure
2D structure of Dide-O-methylgrandisin
CAS: 50393-98-1
CID: 102520996
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area86.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity445
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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