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Cannabidiol EP Impurity E

CAT: 1596-AR-C09012-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
137252-25-6
Synonyms
3-hydroxy-2-[ (1R,6S) -3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione; Cannabidiol Impurity (HU-331) ; Cannabidiol hydroxyquinone
Molecular Formula
C21H28O3
Molecular Weight
328.45
API Name
Cannabidiol

Chemical Information

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione

HU-331 is a prenylquinone.

CAS Number137252-25-6
PubChem CID11393311
IUPAC Name3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC21H28O3
Molecular Weight328.4
XLogP5.2
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity646
SMILES
CCCCCC1=CC(=O)C(=C(C1=O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C
InChI
InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1
InChIKey
WDXXEUARVHTWQF-DLBZAZTESA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CAS: 137252-25-6
CID: 11393311
Formula: C21H28O3
MW: 328.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass328.20384475
Monoisotopic Mass328.20384475
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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