[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane

C29H47NO3Si2 — CID 10951356

About [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane

[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10951356) has the molecular formula C29H47NO3Si2 and a molecular weight of 513.87 g/mol. Its IUPAC name is [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 10951356
• Molecular Formula: C29H47NO3Si2
• Molecular Weight: 513.87 g/mol
• Exact Mass: 513.31
• IUPAC Name: [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CN1CC[C@]23c4c5ccc(O[Si](C)(C)C(C)(C)C)c4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H]3[C@H]1C5
• InChI: InChI=1S/C29H47NO3Si2/c1-27(2,3)34(8,9)32-22-14-12-19-18-21-20-13-15-23(33-35(10,11)28(4,5)6)26-29(20,16-17-30(21)7)24(19)25(22)31-26/h12-15,20-21,23,26H,16-18H2,1-11H3/t20-,21-,23+,26+,29+/m1/s1
• InChIKey: GLIQITPFEISRJY-FWWMDLJFSA-N
• XLogP: 6.91
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane (CID 10951356) is [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane is CN1CC[C@]23c4c5ccc(O[Si](C)(C)C(C)(C)C)c4O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is GLIQITPFEISRJY-FWWMDLJFSA-N. The full InChI is InChI=1S/C29H47NO3Si2/c1-27(2,3)34(8,9)32-22-14-12-19-18-21-20-13-15-23(33-35(10,11)28(4,5)6)26-29(20,16-17-30(21)7)24(19)25(22)31-26/h12-15,20-21,23,26H,16-18H2,1-11H3/t20-,21-,23+,26+,29+/m1/s1.

What are the key properties of [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane?

[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 513.87 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10951356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).