Acetyldihydrocodeine

C₂₀H₂₅NO₄ — CID 5463874

About Acetyldihydrocodeine

Acetyldihydrocodeine (PubChem CID 5463874) has the molecular formula C₂₀H₂₅NO₄ and a molecular weight of 343.42 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

• Compound Name: Acetyldihydrocodeine
• PubChem CID: 5463874
• Molecular Formula: C₂₀H₂₅NO₄
• Molecular Weight: 343.42 g/mol
• Exact Mass: 343.18
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1
• InChIKey: LGGDXXJAGWBUSL-BKRJIHRRSA-N
• XLogP: 2.30
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Acetyldihydrocodeine?

The IUPAC name of Acetyldihydrocodeine (CID 5463874) is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

What is the SMILES notation for Acetyldihydrocodeine?

The canonical SMILES for Acetyldihydrocodeine is COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of Acetyldihydrocodeine?

The InChIKey is LGGDXXJAGWBUSL-BKRJIHRRSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1.

What are the key properties of Acetyldihydrocodeine?

Acetyldihydrocodeine has a molecular weight of 343.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Acetyldihydrocodeine is sourced from PubChem (CID 5463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5463874 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 69 — approved-drug record (CC BY-SA 4.0)

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