[(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate

C22H26N2O8 — CID 11590409

About [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate

[(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate (PubChem CID 11590409) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate.

Molecular Properties

• Compound Name: [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate
• PubChem CID: 11590409
• Molecular Formula: C22H26N2O8
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.17
• IUPAC Name: [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CCC3(OC(=O)CCCCO[N+](=O)[O-])[C@H]1C5
• InChI: InChI=1S/C22H26N2O8/c1-23-10-9-21-18-13-5-6-14(25)19(18)31-20(21)15(26)7-8-22(21,16(23)12-13)32-17(27)4-2-3-11-30-24(28)29/h5-6,16,20,25H,2-4,7-12H2,1H3/t16-,20+,21+,22?/m1/s1
• InChIKey: GCJCRBKANFBRIZ-FTQGYBLNSA-N
• XLogP: 1.67
• TPSA: 128.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate?

The IUPAC name of [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate (CID 11590409) is [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate.

What is the SMILES notation for [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate?

The canonical SMILES for [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CCC3(OC(=O)CCCCO[N+](=O)[O-])[C@H]1C5.

What is the InChIKey of [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate?

The InChIKey is GCJCRBKANFBRIZ-FTQGYBLNSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-23-10-9-21-18-13-5-6-14(25)19(18)31-20(21)15(26)7-8-22(21,16(23)12-13)32-17(27)4-2-3-11-30-24(28)29/h5-6,16,20,25H,2-4,7-12H2,1H3/t16-,20+,21+,22?/m1/s1.

What are the key properties of [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate?

[(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate has a molecular weight of 446.46 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 5-nitrooxypentanoate is sourced from PubChem (CID 11590409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).