methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C38H48N2O6SSi — CID 14750148

About methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 14750148) has the molecular formula C38H48N2O6SSi and a molecular weight of 688.96 g/mol. Its IUPAC name is methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• PubChem CID: 14750148
• Molecular Formula: C38H48N2O6SSi
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.30
• IUPAC Name: methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
• SMILES: CC[C@@](COS(=O)(=O)c1ccc(C)cc1)(C[C@H]1CC(C(=O)OC)=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@H]13)O[Si](C)(C)C
• InChI: InChI=1S/C38H48N2O6SSi/c1-7-37(46-48(4,5)6,26-45-47(42,43)30-19-17-27(2)18-20-30)24-29-23-31(36(41)44-3)34-38(32-15-11-12-16-33(32)39-34)21-22-40(35(29)38)25-28-13-9-8-10-14-28/h8-20,29,35,39H,7,21-26H2,1-6H3/t29-,35-,37+,38-/m1/s1
• InChIKey: OVXDCFYDQMXSLV-STDRQQSRSA-N
• XLogP: 7.18
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The IUPAC name of methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 14750148) is methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

What is the SMILES notation for methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The canonical SMILES for methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is CC[C@@](COS(=O)(=O)c1ccc(C)cc1)(C[C@H]1CC(C(=O)OC)=C2Nc3ccccc3[C@]23CCN(Cc2ccccc2)[C@H]13)O[Si](C)(C)C.

What is the InChIKey of methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

The InChIKey is OVXDCFYDQMXSLV-STDRQQSRSA-N. The full InChI is InChI=1S/C38H48N2O6SSi/c1-7-37(46-48(4,5)6,26-45-47(42,43)30-19-17-27(2)18-20-30)24-29-23-31(36(41)44-3)34-38(32-15-11-12-16-33(32)39-34)21-22-40(35(29)38)25-28-13-9-8-10-14-28/h8-20,29,35,39H,7,21-26H2,1-6H3/t29-,35-,37+,38-/m1/s1.

What are the key properties of methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?

methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 688.96 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,4R,11bS)-3-benzyl-4-[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-2-trimethylsilyloxybutyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 14750148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).