[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate

C46H98O8Si5 — CID 51354254

About [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate

[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate (PubChem CID 51354254) has the molecular formula C46H98O8Si5 and a molecular weight of 919.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate
• PubChem CID: 51354254
• Molecular Formula: C46H98O8Si5
• Molecular Weight: 919.71 g/mol
• Exact Mass: 918.61
• IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate
• SMILES: C=C(C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C46H98O8Si5/c1-20-55(21-2,22-3)50-37-42(52-57(26-7,27-8)28-9)45(54-59(32-13,33-14)34-15)44(53-58(29-10,30-11)31-12)41(51-56(23-4,24-5)25-6)36-49-46(48)40(19)35-39(18)43(47)38(16)17/h35,39,41-45,47H,16,20-34,36-37H2,1-15,17-19H3/b40-35+/t39-,41+,42+,43+,44+,45+/m0/s1
• InChIKey: OAPOPOSSDPIPDH-ONRVXPAASA-N
• XLogP: 13.63
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.71
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate?

The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate (CID 51354254) is [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate?

The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate is C=C(C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC.

What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate?

The InChIKey is OAPOPOSSDPIPDH-ONRVXPAASA-N. The full InChI is InChI=1S/C46H98O8Si5/c1-20-55(21-2,22-3)50-37-42(52-57(26-7,27-8)28-9)45(54-59(32-13,33-14)34-15)44(53-58(29-10,30-11)31-12)41(51-56(23-4,24-5)25-6)36-49-46(48)40(19)35-39(18)43(47)38(16)17/h35,39,41-45,47H,16,20-34,36-37H2,1-15,17-19H3/b40-35+/t39-,41+,42+,43+,44+,45+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate?

[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate has a molecular weight of 919.71 g/mol, XLogP of 13.63, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate is sourced from PubChem (CID 51354254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).