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Chemical structure of Tetrahydrocannabinol
Cannabinoids

Tetrahydrocannabinol

Δ9-四氢大麻酚

PHY-NP-04897 · Natural product research catalog

Catalog numberPHY-NP-04897
CAS number1972-08-3
Molecular formulaC21H30O2
Molecular weight314.469 g/mol
Chemical classCannabinoids
Purity / assayConfirmed in quotation and batch COA

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Product information

Tetrahydrocannabinol is listed in the Cannabinoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
InChIKeyCYQFCXCEBYINGO-IAGOWNOFSA-N
Subclass / scaffoldCannabinoids
PubChem CID16078

Computed properties & structure classification

Exact mass (Da)314.2246Predicted LogP5.7358
Predicted TPSA (Ų)29.46H-bond donors1
H-bond acceptors2Rotatable bonds4
Ring count3Aromatic rings1
Fraction Csp³0.619Synthetic accessibility score3.44
QED score0.567Lipinski rule violations1
NPClassifier pathwayPolyketides;TerpenoidsNPClassifier superclassMeroterpenoids
NPClassifier classCannabinoidsParent SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
Parent formulaC21H30O2Parent molecular weight314.469
Specified stereocenters2Unspecified stereocenters0

Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.

Reported natural occurrence

Main reported sourceCannabis sativa
LOTUS / Wikidata speciesCannabis sativa(大麻)[16]
Source familiesCannabaceae[1]
LOTUS species records1
LOTUS reference records16
COCONUT occurrence recordsCannabis Sativa;Cannabis sativa;Cannabis sativa L.;Cannabis sativa var. indica;Cannabis sativa variety (FM2)
COCONUT organism records5
COCONUT identifierCNP0295305.1
Source reference DOI(s)10.1016/B978-0-12-013320-8.50007-1

Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.

Structure resources

Documents & specifications

Certificate of analysis (COA)Batch-specific document pending; not available in this preview
Safety data sheet (SDS)Not yet published
Storage / solubilityProduct-specific conditions to be confirmed
ShippingConfirmed with the quotation

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