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6-Hydroxy-7-methoxydihydroligustilide

CAT: 0013-GTR19179270Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179270Size:5 mg
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Description
6-Hydroxy-7-methoxydihydroligustilide (CAS 210036-09-2) is a natural compound used in life science research. It is studied in vitro for its potential biological activities, including anti-inflammatory and neuroprotective effects, derived from traditional medicinal plants.
CAS Number
210036-09-2
Smiles
O (C) C1C2=C (\C (=C\CCC) \OC2=O) CCC1O
Molecular Formula
C13H18O4
Molecular Weight
238.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-Hydroxy-7-methoxydihydroligustilide
CAS Number210036-09-2
PubChem CID44575249
IUPAC Name(3Z)-3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Molecular FormulaC13H18O4
Molecular Weight238.28
XLogP1.1
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity381
SMILES
CCC/C=C\1/C2=C(C(C(CC2)O)OC)C(=O)O1
InChI
InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3/b10-5-
InChIKey
XJEUNELMMQEXLN-YHYXMXQVSA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxy-7-methoxydihydroligustilide
CAS: 210036-09-2
CID: 44575249
Formula: C13H18O4
MW: 238.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.28
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass238.12050905
Monoisotopic Mass238.12050905
Topological Polar Surface Area55.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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