benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate

C31H41NO8SSi — CID 15468839

About benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate

benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate (PubChem CID 15468839) has the molecular formula C31H41NO8SSi and a molecular weight of 615.82 g/mol. Its IUPAC name is benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
• PubChem CID: 15468839
• Molecular Formula: C31H41NO8SSi
• Molecular Weight: 615.82 g/mol
• Exact Mass: 615.23
• IUPAC Name: benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
• SMILES: COC1CC(=O)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@@]12C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H41NO8SSi/c1-21-13-15-24(16-14-21)41(36,37)32-19-26(40-42(6,7)30(2,3)4)25-17-23(33)18-27(38-5)31(25,28(32)34)29(35)39-20-22-11-9-8-10-12-22/h8-16,25-27H,17-20H2,1-7H3/t25-,26+,27?,31-/m0/s1
• InChIKey: XZSWSLUVINODMQ-NKFYVHBOSA-N
• XLogP: 4.64
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.82
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?

The IUPAC name of benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate (CID 15468839) is benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate.

What is the SMILES notation for benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?

The canonical SMILES for benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate is COC1CC(=O)C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@@]12C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?

The InChIKey is XZSWSLUVINODMQ-NKFYVHBOSA-N. The full InChI is InChI=1S/C31H41NO8SSi/c1-21-13-15-24(16-14-21)41(36,37)32-19-26(40-42(6,7)30(2,3)4)25-17-23(33)18-27(38-5)31(25,28(32)34)29(35)39-20-22-11-9-8-10-12-22/h8-16,25-27H,17-20H2,1-7H3/t25-,26+,27?,31-/m0/s1.

What are the key properties of benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate?

benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate has a molecular weight of 615.82 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 15468839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).