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9β,10β-epoxy Hexahydrocannabinol

CAT: 0013-GTR19257746-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257746-01Size:50 mg
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Description
9β,10β-epoxy Hexahydrocannabinol is structurally similar to known plant cannabinoids. This compound induces convulsions, hypothermia, reduced activity and analgesic effects in the rat tetramer test, and is a potential metabolite of Δ9-THC, based on the published Δ8-THC metabolic data.
CAS Number
1781270-07-2
Smiles
C[C@]12[C@] ([C@]3 (C=4C (OC (C) (C) [C@@]3 (CC1) [H]) =CC (CCCCC) =CC4O) [H]) (O2) [H]
Molecular Formula
C21H30O3
Molecular Weight
330.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol

(1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol has been reported in Cannabis sativa with data available.

CAS Number1781270-07-2
PubChem CID122180087
IUPAC Name(1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol
Molecular FormulaC21H30O3
Molecular Weight330.5
XLogP5.1
Topological Polar Surface Area42
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity476
SMILES
CCCCCC1=CC(=C2[C@H]3[C@@H](CC[C@@]4([C@H]3O4)C)C(OC2=C1)(C)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3/t14-,17-,19+,21-/m1/s1
InChIKey
VSQGBNUBIDZRPJ-BWZSVYRMSA-N
Chemical Structure
2D Structure
2D structure of (1R,10R,13R,15S)-9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol
CAS: 1781270-07-2
CID: 122180087
Formula: C21H30O3
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass330.21949481
Monoisotopic Mass330.21949481
Topological Polar Surface Area42 Ų
Heavy Atom Count24
Formal Charge0
Complexity476
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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