9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C19H21NO3 — CID 59987893

About 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 59987893) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

• Compound Name: 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• PubChem CID: 59987893
• Molecular Formula: C19H21NO3
• Molecular Weight: 311.38 g/mol
• Exact Mass: 311.15
• IUPAC Name: 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• SMILES: CCOc1ccc2c3c1OC1C(O)C=CC4C(=C2)N(C)CCC341
• InChI: InChI=1S/C19H21NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,10,12,14,18,21H,3,8-9H2,1-2H3
• InChIKey: SLRFLHHUVAJUAE-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.38
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The IUPAC name of 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 59987893) is 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

What is the SMILES notation for 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The canonical SMILES for 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is CCOc1ccc2c3c1OC1C(O)C=CC4C(=C2)N(C)CCC341.

What is the InChIKey of 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

The InChIKey is SLRFLHHUVAJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,10,12,14,18,21H,3,8-9H2,1-2H3.

What are the key properties of 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?

9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 311.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 59987893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).