tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate

C37H76O5Si3 — CID 57342058

About tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate

tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate (PubChem CID 57342058) has the molecular formula C37H76O5Si3 and a molecular weight of 685.27 g/mol. Its IUPAC name is tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
• PubChem CID: 57342058
• Molecular Formula: C37H76O5Si3
• Molecular Weight: 685.27 g/mol
• Exact Mass: 684.50
• IUPAC Name: tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
• SMILES: C=C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](CC)(CC)CC)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H76O5Si3/c1-22-26-28(5)32(41-44(20,21)36(13,14)15)29(6)33(42-45(23-2,24-3)25-4)37(16,17)30(27-31(38)39-34(7,8)9)40-43(18,19)35(10,11)12/h22,26,29-30,32-33H,1,23-25,27H2,2-21H3/b28-26+/t29-,30-,32+,33+/m1/s1
• InChIKey: ZLMOVCJPGVYQMT-FNCARDSYSA-N
• XLogP: 11.68
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.27
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate?

The IUPAC name of tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate (CID 57342058) is tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate.

What is the SMILES notation for tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate?

The canonical SMILES for tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate is C=C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](CC)(CC)CC)C(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate?

The InChIKey is ZLMOVCJPGVYQMT-FNCARDSYSA-N. The full InChI is InChI=1S/C37H76O5Si3/c1-22-26-28(5)32(41-44(20,21)36(13,14)15)29(6)33(42-45(23-2,24-3)25-4)37(16,17)30(27-31(38)39-34(7,8)9)40-43(18,19)35(10,11)12/h22,26,29-30,32-33H,1,23-25,27H2,2-21H3/b28-26+/t29-,30-,32+,33+/m1/s1.

What are the key properties of tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate?

tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate has a molecular weight of 685.27 g/mol, XLogP of 11.68, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate is sourced from PubChem (CID 57342058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).