trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate

C30H59NO5Si3 — CID 21160097

About trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate

trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 21160097) has the molecular formula C30H59NO5Si3 and a molecular weight of 598.06 g/mol. Its IUPAC name is trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 21160097
• Molecular Formula: C30H59NO5Si3
• Molecular Weight: 598.06 g/mol
• Exact Mass: 597.37
• IUPAC Name: trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC(/C=C/[C@H]1C(O[Si](C)(C)C)C/C(=N\OC)[C@@H]1C/C=C/CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C30H59NO5Si3/c1-12-13-16-19-25(34-37(3,4)5)22-23-27-26(28(31-33-2)24-29(27)35-38(6,7)8)20-17-14-15-18-21-30(32)36-39(9,10)11/h14,17,22-23,25-27,29H,12-13,15-16,18-21,24H2,1-11H3/b17-14+,23-22+,31-28+/t25?,26-,27-,29?/m1/s1
• InChIKey: CAGDKDNXQZFLSL-XBGCNYMFSA-N
• XLogP: 8.70
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.06
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 21160097) is trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCCC(/C=C/[C@H]1C(O[Si](C)(C)C)C/C(=N\OC)[C@@H]1C/C=C/CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is CAGDKDNXQZFLSL-XBGCNYMFSA-N. The full InChI is InChI=1S/C30H59NO5Si3/c1-12-13-16-19-25(34-37(3,4)5)22-23-27-26(28(31-33-2)24-29(27)35-38(6,7)8)20-17-14-15-18-21-30(32)36-39(9,10)11/h14,17,22-23,25-27,29H,12-13,15-16,18-21,24H2,1-11H3/b17-14+,23-22+,31-28+/t25?,26-,27-,29?/m1/s1.

What are the key properties of trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate?

trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 598.06 g/mol, XLogP of 8.70, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 21160097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).