7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde

C18H19NO4 — CID 14357532

About 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde

7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde (PubChem CID 14357532) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
• PubChem CID: 14357532
• Molecular Formula: C18H19NO4
• Molecular Weight: 313.35 g/mol
• Exact Mass: 313.13
• IUPAC Name: 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
• SMILES: COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C=O)CCC341
• InChI: InChI=1S/C18H19NO4/c1-22-14-5-2-10-8-12-11-3-4-13(21)17-18(11,6-7-19(12)9-20)15(10)16(14)23-17/h2-5,9,11-13,17,21H,6-8H2,1H3
• InChIKey: AZHWHXLRFIFKTO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 59.00 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	313.35
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde?

The IUPAC name of 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde (CID 14357532) is 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde.

What is the SMILES notation for 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde?

The canonical SMILES for 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde is COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C=O)CCC341.

What is the InChIKey of 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde?

The InChIKey is AZHWHXLRFIFKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-14-5-2-10-8-12-11-3-4-13(21)17-18(11,6-7-19(12)9-20)15(10)16(14)23-17/h2-5,9,11-13,17,21H,6-8H2,1H3.

What are the key properties of 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde?

7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde has a molecular weight of 313.35 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde is sourced from PubChem (CID 14357532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).