benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C27H33NO6SSi — CID 15309461

About benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 15309461) has the molecular formula C27H33NO6SSi and a molecular weight of 527.72 g/mol. Its IUPAC name is benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
• PubChem CID: 15309461
• Molecular Formula: C27H33NO6SSi
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.18
• IUPAC Name: benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC=C[C@H](O[Si](C)(C)C)[C@]3(C(=O)OCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H33NO6SSi/c1-20-13-15-23(16-14-20)35(31,32)28-18-17-22-11-8-12-24(34-36(2,3)4)27(22,25(28)29)26(30)33-19-21-9-6-5-7-10-21/h5-10,12-16,22,24H,11,17-19H2,1-4H3/t22-,24-,27-/m0/s1
• InChIKey: KDYOUWOMYNGQBI-DPPGTGKWSA-N
• XLogP: 4.44
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?

The IUPAC name of benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 15309461) is benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

What is the SMILES notation for benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?

The canonical SMILES for benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC=C[C@H](O[Si](C)(C)C)[C@]3(C(=O)OCc3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?

The InChIKey is KDYOUWOMYNGQBI-DPPGTGKWSA-N. The full InChI is InChI=1S/C27H33NO6SSi/c1-20-13-15-23(16-14-20)35(31,32)28-18-17-22-11-8-12-24(34-36(2,3)4)27(22,25(28)29)26(30)33-19-21-9-6-5-7-10-21/h5-10,12-16,22,24H,11,17-19H2,1-4H3/t22-,24-,27-/m0/s1.

What are the key properties of benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?

benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 527.72 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 15309461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).