tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate

C27H39NO10Si — CID 102573011

About tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate

tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate (PubChem CID 102573011) has the molecular formula C27H39NO10Si and a molecular weight of 565.69 g/mol. Its IUPAC name is tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate
• PubChem CID: 102573011
• Molecular Formula: C27H39NO10Si
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.23
• IUPAC Name: tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate
• SMILES: CC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C2
• InChI: InChI=1S/C27H39NO10Si/c1-9-39(10-2,11-3)19-17-14-27(24(33)37-7,25(34)38-8)26(22(31)35-5,23(32)36-6)13-15(17)12-16-18(19)21(30)28(4)20(16)29/h16,18-19H,9-14H2,1-8H3/t16-,18-,19-/m1/s1
• InChIKey: WBLXLAIBGDGTEV-BHIYHBOVSA-N
• XLogP: 2.26
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate?

The IUPAC name of tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate (CID 102573011) is tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate.

What is the SMILES notation for tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate?

The canonical SMILES for tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate is CC[Si](CC)(CC)[C@@H]1C2=C(C[C@H]3C(=O)N(C)C(=O)[C@@H]13)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C2.

What is the InChIKey of tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate?

The InChIKey is WBLXLAIBGDGTEV-BHIYHBOVSA-N. The full InChI is InChI=1S/C27H39NO10Si/c1-9-39(10-2,11-3)19-17-14-27(24(33)37-7,25(34)38-8)26(22(31)35-5,23(32)36-6)13-15(17)12-16-18(19)21(30)28(4)20(16)29/h16,18-19H,9-14H2,1-8H3/t16-,18-,19-/m1/s1.

What are the key properties of tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate?

tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate has a molecular weight of 565.69 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl (3aS,4S,9aR)-2-methyl-1,3-dioxo-4-triethylsilyl-3a,4,5,8,9,9a-hexahydrobenzo[f]isoindole-6,6,7,7-tetracarboxylate is sourced from PubChem (CID 102573011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).