(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione

C24H23NO4Se — CID 10814120

About (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione

(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione (PubChem CID 10814120) has the molecular formula C24H23NO4Se and a molecular weight of 468.41 g/mol. Its IUPAC name is (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione.

Molecular Properties

• Compound Name: (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione
• PubChem CID: 10814120
• Molecular Formula: C24H23NO4Se
• Molecular Weight: 468.41 g/mol
• Exact Mass: 469.08
• IUPAC Name: (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione
• SMILES: COc1ccc2c3c1O[C@@H]1C(=O)C([Se]c4ccccc4)C[C@@H]4[C@H](C2)N(C)C(=O)C[C@@]314
• InChI: InChI=1S/C24H23NO4Se/c1-25-16-10-13-8-9-17(28-2)22-20(13)24(12-19(25)26)15(16)11-18(21(27)23(24)29-22)30-14-6-4-3-5-7-14/h3-9,15-16,18,23H,10-12H2,1-2H3/t15-,16+,18?,23-,24-/m1/s1
• InChIKey: IOHKKLKXEIGMER-CQBUHBTLSA-N
• XLogP: 1.89
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione?

The IUPAC name of (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione (CID 10814120) is (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione.

What is the SMILES notation for (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione?

The canonical SMILES for (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione is COc1ccc2c3c1O[C@@H]1C(=O)C([Se]c4ccccc4)C[C@@H]4[C@H](C2)N(C)C(=O)C[C@@]314.

What is the InChIKey of (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione?

The InChIKey is IOHKKLKXEIGMER-CQBUHBTLSA-N. The full InChI is InChI=1S/C24H23NO4Se/c1-25-16-10-13-8-9-17(28-2)22-20(13)24(12-19(25)26)15(16)11-18(21(27)23(24)29-22)30-14-6-4-3-5-7-14/h3-9,15-16,18,23H,10-12H2,1-2H3/t15-,16+,18?,23-,24-/m1/s1.

What are the key properties of (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione?

(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione has a molecular weight of 468.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione is sourced from PubChem (CID 10814120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).