dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate

C25H39NO6Si — CID 11733501

About dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate

dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate (PubChem CID 11733501) has the molecular formula C25H39NO6Si and a molecular weight of 477.67 g/mol. Its IUPAC name is dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
• PubChem CID: 11733501
• Molecular Formula: C25H39NO6Si
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.25
• IUPAC Name: dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate
• SMILES: CC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C2
• InChI: InChI=1S/C25H39NO6Si/c1-9-33(10-2,11-3)19-17-14-25(22(29)31-7,23(30)32-8)13-15(17)12-16-18(19)21(28)26(20(16)27)24(4,5)6/h16,18-19H,9-14H2,1-8H3/t16-,18-,19-/m1/s1
• InChIKey: RRQXWHBOIMEVFQ-BHIYHBOVSA-N
• XLogP: 4.09
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	4.09
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?

The IUPAC name of dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate (CID 11733501) is dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate.

What is the SMILES notation for dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?

The canonical SMILES for dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate is CC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C2.

What is the InChIKey of dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?

The InChIKey is RRQXWHBOIMEVFQ-BHIYHBOVSA-N. The full InChI is InChI=1S/C25H39NO6Si/c1-9-33(10-2,11-3)19-17-14-25(22(29)31-7,23(30)32-8)13-15(17)12-16-18(19)21(28)26(20(16)27)24(4,5)6/h16,18-19H,9-14H2,1-8H3/t16-,18-,19-/m1/s1.

What are the key properties of dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate?

dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate has a molecular weight of 477.67 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (3aR,8S,8aS)-2-tert-butyl-1,3-dioxo-8-triethylsilyl-3a,4,5,7,8,8a-hexahydrocyclopenta[f]isoindole-6,6-dicarboxylate is sourced from PubChem (CID 11733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).