2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C33H48N2O7Si — CID 154498033

About 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 154498033) has the molecular formula C33H48N2O7Si and a molecular weight of 612.84 g/mol. Its IUPAC name is 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 154498033
• Molecular Formula: C33H48N2O7Si
• Molecular Weight: 612.84 g/mol
• Exact Mass: 612.32
• IUPAC Name: 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CN1CC[C@]23c4c5ccc(O[Si](C)(C)C(C)(C)C)c4O[C@H]2C(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C33H48N2O7Si/c1-30(2,3)41-29(37)35-17-10-11-21(35)28(36)39-23-14-15-33(38)24-19-20-12-13-22(42-43(8,9)31(4,5)6)26-25(20)32(33,27(23)40-26)16-18-34(24)7/h12-14,21,24,27,38H,10-11,15-19H2,1-9H3/t21-,24+,27-,32-,33+/m0/s1
• InChIKey: IINHJISNLGXYCB-SMPXSLFKSA-N
• XLogP: 5.29
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 154498033) is 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CN1CC[C@]23c4c5ccc(O[Si](C)(C)C(C)(C)C)c4O[C@H]2C(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)=CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is IINHJISNLGXYCB-SMPXSLFKSA-N. The full InChI is InChI=1S/C33H48N2O7Si/c1-30(2,3)41-29(37)35-17-10-11-21(35)28(36)39-23-14-15-33(38)24-19-20-12-13-22(42-43(8,9)31(4,5)6)26-25(20)32(33,27(23)40-26)16-18-34(24)7/h12-14,21,24,27,38H,10-11,15-19H2,1-9H3/t21-,24+,27-,32-,33+/m0/s1.

What are the key properties of 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?

2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 612.84 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(4R,4aS,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 154498033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).