2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

C38H68O6Si2 — CID 11193230

About 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate

2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (PubChem CID 11193230) has the molecular formula C38H68O6Si2 and a molecular weight of 677.13 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
• PubChem CID: 11193230
• Molecular Formula: C38H68O6Si2
• Molecular Weight: 677.13 g/mol
• Exact Mass: 676.46
• IUPAC Name: 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate
• SMILES: CC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)=C\C[C@H]1O[C@@]2(CC[C@@H](C)[C@@H](/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C)O2)CC[C@@H]1C
• InChI: InChI=1S/C38H68O6Si2/c1-28(15-19-35(32(5)27-39)44-46(12,13)37(6,7)8)14-17-33-30(3)20-22-38(42-33)23-21-31(4)34(43-38)18-16-29(2)26-36(40)41-24-25-45(9,10)11/h14-16,18-19,26,30-35,39H,17,20-25,27H2,1-13H3/b18-16+,19-15+,28-14+,29-26+/t30-,31+,32-,33+,34+,35-,38-/m0/s1
• InChIKey: DQMMTYIGCGGAKB-GQSIQXOMSA-N
• XLogP: 9.61
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.13
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The IUPAC name of 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate (CID 11193230) is 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate.

What is the SMILES notation for 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The canonical SMILES for 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is CC(/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO)=C\C[C@H]1O[C@@]2(CC[C@@H](C)[C@@H](/C=C/C(C)=C/C(=O)OCC[Si](C)(C)C)O2)CC[C@@H]1C.

What is the InChIKey of 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

The InChIKey is DQMMTYIGCGGAKB-GQSIQXOMSA-N. The full InChI is InChI=1S/C38H68O6Si2/c1-28(15-19-35(32(5)27-39)44-46(12,13)37(6,7)8)14-17-33-30(3)20-22-38(42-33)23-21-31(4)34(43-38)18-16-29(2)26-36(40)41-24-25-45(9,10)11/h14-16,18-19,26,30-35,39H,17,20-25,27H2,1-13H3/b18-16+,19-15+,28-14+,29-26+/t30-,31+,32-,33+,34+,35-,38-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate?

2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 677.13 g/mol, XLogP of 9.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2E,4E)-5-[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,4-dienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 11193230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).