Structure Database (LMSD)
Common Name
Tetrahydrocannabinol
Systematic Name
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Synonyms
- THC
- Delta(9)-tetrahydrocannabinol
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CYQFCXCEBYINGO-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
SMILES (Click to copy)
[C@@]12([H])C=C(CC[C@@]1([H])C(C)(C)OC1C=C(C=C(O)C2=1)CCCCC)C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cannabis sativa
(#3483)
Magnoliopsida
(#3398)
Isolation, Structure, and Partial Synthesis of an Active Constituent of Hashish,
J. Am. Chem. Soc., 1964
J. Am. Chem. Soc., 1964
DOI:
10.1021/ja01062a046
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
330.90
Topological Polar Surface Area
31.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.02
Molar Refractivity
95.78
Admin
Created at
31st Mar 2021
Updated at
9th Jun 2022