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

C31H47NO10Si — CID 11006657

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

tetraethyl (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 11006657) has the molecular formula C31H47NO10Si and a molecular weight of 621.80 g/mol. Its IUPAC name is tetraethyl (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: tetraethyl (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: 11006657
• Molecular Formula: C31H47NO10Si
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.30
• IUPAC Name: tetraethyl (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: CCOC(=O)C1(C(=O)OCC)CC2=C(CC1(C(=O)OCC)C(=O)OCC)[C@@H]([Si](CC)(CC)CC)[C@@H]1C(=O)N(C)C(=O)[C@@H]1C2
• InChI: InChI=1S/C31H47NO10Si/c1-9-39-26(35)30(27(36)40-10-2)17-19-16-20-22(25(34)32(8)24(20)33)23(43(13-5,14-6)15-7)21(19)18-31(30,28(37)41-11-3)29(38)42-12-4/h20,22-23H,9-18H2,1-8H3/t20-,22-,23-/m1/s1
• InChIKey: WWHDQIJCNRAKSM-YMPZKCBVSA-N
• XLogP: 3.82
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	3.82
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 tetraethyl (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 tetraethyl (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 11006657) is tetraethyl (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 tetraethyl (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 tetraethyl (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 CCOC(=O)C1(C(=O)OCC)CC2=C(CC1(C(=O)OCC)C(=O)OCC)[C@@H]([Si](CC)(CC)CC)[C@@H]1C(=O)N(C)C(=O)[C@@H]1C2.

What is the InChIKey of tetraethyl (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 WWHDQIJCNRAKSM-YMPZKCBVSA-N. The full InChI is InChI=1S/C31H47NO10Si/c1-9-39-26(35)30(27(36)40-10-2)17-19-16-20-22(25(34)32(8)24(20)33)23(43(13-5,14-6)15-7)21(19)18-31(30,28(37)41-11-3)29(38)42-12-4/h20,22-23H,9-18H2,1-8H3/t20-,22-,23-/m1/s1.

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

tetraethyl (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 621.80 g/mol, XLogP of 3.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethyl (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 11006657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).