ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate

C25H48O4Si — CID 134940787

About ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate

ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate (PubChem CID 134940787) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
• PubChem CID: 134940787
• Molecular Formula: C25H48O4Si
• Molecular Weight: 440.74 g/mol
• Exact Mass: 440.33
• IUPAC Name: ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
• SMILES: C/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)C(=O)OCC
• InChI: InChI=1S/C25H48O4Si/c1-13-17(3)15-19(5)23(29-30(11,12)25(8,9)10)21(7)22(26)18(4)16-20(6)24(27)28-14-2/h13,16,18-19,21-23,26H,14-15H2,1-12H3/b17-13+,20-16+/t18-,19+,21-,22+,23-/m1/s1
• InChIKey: YHRVPFKICMGGNX-HUWMDQSGSA-N
• XLogP: 6.51
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.74
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?

The IUPAC name of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate (CID 134940787) is ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate.

What is the SMILES notation for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?

The canonical SMILES for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate is C/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)C(=O)OCC.

What is the InChIKey of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?

The InChIKey is YHRVPFKICMGGNX-HUWMDQSGSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-13-17(3)15-19(5)23(29-30(11,12)25(8,9)10)21(7)22(26)18(4)16-20(6)24(27)28-14-2/h13,16,18-19,21-23,26H,14-15H2,1-12H3/b17-13+,20-16+/t18-,19+,21-,22+,23-/m1/s1.

What are the key properties of ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate?

ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate has a molecular weight of 440.74 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate is sourced from PubChem (CID 134940787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).