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Cis-3,4-Dihydroxy-β-ionone

CAT: 0804-HY-N3590Size: 1 EachDry Ice: NoHazardous: No
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Description
Cis-3,4-Dihydroxy-β-ionone is a Sesquiterpenoids product that can be isolated from the herbs of Gynura nepalensis.[1].
CAS Number
875666-39-0
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cis-3-4-dihydroxy-β-ionone.html
Smiles
CC(/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=O
Molecular Formula
C13H20O3
Molecular Weight
224.30
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

cis-3,4-Dihydroxy-beta-ionone
CAS Number875666-39-0
PubChem CID11499563
IUPAC Name(E)-4-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
Molecular FormulaC13H20O3
Molecular Weight224.30
XLogP0.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity350
SMILES
CC1=C(C(C[C@@H]([C@@H]1O)O)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H20O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11-12,15-16H,7H2,1-4H3/b6-5+/t11-,12+/m0/s1
InChIKey
FXRGLHAKDUTPCV-CYLBZQBVSA-N
Chemical Structure
2D Structure
2D structure of cis-3,4-Dihydroxy-beta-ionone
CAS: 875666-39-0
CID: 11499563
Formula: C13H20O3
MW: 224.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight224.30
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass224.14124450
Monoisotopic Mass224.14124450
Topological Polar Surface Area57.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity350
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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