ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate

C23H40O3Si — CID 134840297

About ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate

ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate (PubChem CID 134840297) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate
• PubChem CID: 134840297
• Molecular Formula: C23H40O3Si
• Molecular Weight: 392.66 g/mol
• Exact Mass: 392.27
• IUPAC Name: ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate
• SMILES: C/C=C/C=C/[C@@H](C)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)C(=O)OCC
• InChI: InChI=1S/C23H40O3Si/c1-10-12-13-14-18(3)15-19-16-20(26-27(8,9)22(4,5)6)17-23(19,7)21(24)25-11-2/h10,12-14,16,18,20H,11,15,17H2,1-9H3/b12-10+,14-13+/t18-,20+,23+/m1/s1
• InChIKey: IWJNEXKDJLHWRW-COKZEGLFSA-N
• XLogP: 6.43
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate?

The IUPAC name of ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate (CID 134840297) is ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate.

What is the SMILES notation for ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate?

The canonical SMILES for ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate is C/C=C/C=C/[C@@H](C)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@]1(C)C(=O)OCC.

What is the InChIKey of ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate?

The InChIKey is IWJNEXKDJLHWRW-COKZEGLFSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-10-12-13-14-18(3)15-19-16-20(26-27(8,9)22(4,5)6)17-23(19,7)21(24)25-11-2/h10,12-14,16,18,20H,11,15,17H2,1-9H3/b12-10+,14-13+/t18-,20+,23+/m1/s1.

What are the key properties of ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate?

ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-[(2S,3E,5E)-2-methylhepta-3,5-dienyl]cyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134840297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).