benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

C30H37NO7SSi — CID 15468840

About benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (PubChem CID 15468840) has the molecular formula C30H37NO7SSi and a molecular weight of 583.78 g/mol. Its IUPAC name is benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
• PubChem CID: 15468840
• Molecular Formula: C30H37NO7SSi
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.21
• IUPAC Name: benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3CC(=O)C=C[C@@]3(C(=O)OCc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C30H37NO7SSi/c1-21-12-14-24(15-13-21)39(35,36)31-19-26(38-40(5,6)29(2,3)4)25-18-23(32)16-17-30(25,27(31)33)28(34)37-20-22-10-8-7-9-11-22/h7-17,25-26H,18-20H2,1-6H3/t25-,26-,30+/m1/s1
• InChIKey: FFCABPMSXMWYLE-MQNCWCGJSA-N
• XLogP: 4.79
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?

The IUPAC name of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (CID 15468840) is benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.

What is the SMILES notation for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?

The canonical SMILES for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3CC(=O)C=C[C@@]3(C(=O)OCc3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?

The InChIKey is FFCABPMSXMWYLE-MQNCWCGJSA-N. The full InChI is InChI=1S/C30H37NO7SSi/c1-21-12-14-24(15-13-21)39(35,36)31-19-26(38-40(5,6)29(2,3)4)25-18-23(32)16-17-30(25,27(31)33)28(34)37-20-22-10-8-7-9-11-22/h7-17,25-26H,18-20H2,1-6H3/t25-,26-,30+/m1/s1.

What are the key properties of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?

benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate has a molecular weight of 583.78 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 15468840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).