[(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate

C22H23NO6 — CID 172642961

About [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate

[(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate (PubChem CID 172642961) has the molecular formula C22H23NO6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate.

Molecular Properties

• Compound Name: [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
• PubChem CID: 172642961
• Molecular Formula: C22H23NO6
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.21
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
• SMILES: [2H]C([2H])([2H])C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)C([2H])([2H])[2H])C=C[C@H]4[C@@H](C2)N(C(=O)C([2H])([2H])[2H])CC[C@@]341
• InChI: InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1/i1D3,2D3,3D3
• InChIKey: LJFIFOPYTFFRKD-CBRGPFPSSA-N
• XLogP: 1.91
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate?

The IUPAC name of [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate (CID 172642961) is [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate.

What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate?

The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)C([2H])([2H])[2H])C=C[C@H]4[C@@H](C2)N(C(=O)C([2H])([2H])[2H])CC[C@@]341.

What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate?

The InChIKey is LJFIFOPYTFFRKD-CBRGPFPSSA-N. The full InChI is InChI=1S/C22H23NO6/c1-11(24)23-9-8-22-15-5-7-18(28-13(3)26)21(22)29-20-17(27-12(2)25)6-4-14(19(20)22)10-16(15)23/h4-7,15-16,18,21H,8-10H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1/i1D3,2D3,3D3.

What are the key properties of [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate?

[(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate has a molecular weight of 406.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate is sourced from PubChem (CID 172642961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).