2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate

C30H34NO6P — CID 58206292

About 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate

2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate (PubChem CID 58206292) has the molecular formula C30H34NO6P and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate.

Molecular Properties

• Compound Name: 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate
• PubChem CID: 58206292
• Molecular Formula: C30H34NO6P
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate
• SMILES: COc1ccc2c3c1OC1C(OP(=O)(O)OCCC4=CCc5ccccc5C4)C=CC4C(C2)N(C)CCC341
• InChI: InChI=1S/C30H34NO6P/c1-31-15-14-30-23-10-12-26(29(30)36-28-25(34-2)11-9-22(27(28)30)18-24(23)31)37-38(32,33)35-16-13-19-7-8-20-5-3-4-6-21(20)17-19/h3-7,9-12,23-24,26,29H,8,13-18H2,1-2H3,(H,32,33)
• InChIKey: ULDAIKNFSRAWGY-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate?

The IUPAC name of 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate (CID 58206292) is 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate.

What is the SMILES notation for 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate?

The canonical SMILES for 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate is COc1ccc2c3c1OC1C(OP(=O)(O)OCCC4=CCc5ccccc5C4)C=CC4C(C2)N(C)CCC341.

What is the InChIKey of 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate?

The InChIKey is ULDAIKNFSRAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34NO6P/c1-31-15-14-30-23-10-12-26(29(30)36-28-25(34-2)11-9-22(27(28)30)18-24(23)31)37-38(32,33)35-16-13-19-7-8-20-5-3-4-6-21(20)17-19/h3-7,9-12,23-24,26,29H,8,13-18H2,1-2H3,(H,32,33).

What are the key properties of 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate?

2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate has a molecular weight of 535.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-dihydronaphthalen-2-yl)ethyl (9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) hydrogen phosphate is sourced from PubChem (CID 58206292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).