Tetrahydrocannabinol

C₂₁H₃₀O₂ — CID 16078

About Tetrahydrocannabinol

Tetrahydrocannabinol (PubChem CID 16078) has the molecular formula C₂₁H₃₀O₂ and a molecular weight of 314.47 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: Tetrahydrocannabinol
• PubChem CID: 16078
• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.47 g/mol
• Exact Mass: 314.22
• IUPAC Name: (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: 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
• InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
• XLogP: 5.74
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.47
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tetrahydrocannabinol?

The IUPAC name of Tetrahydrocannabinol (CID 16078) is (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

What is the SMILES notation for Tetrahydrocannabinol?

The canonical SMILES for Tetrahydrocannabinol is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

What is the InChIKey of Tetrahydrocannabinol?

The InChIKey is CYQFCXCEBYINGO-IAGOWNOFSA-N. The full InChI is 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.

What are the key properties of Tetrahydrocannabinol?

Tetrahydrocannabinol has a molecular weight of 314.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tetrahydrocannabinol is sourced from PubChem (CID 16078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16078 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4109 — approved-drug record (CC BY-SA 4.0)

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