[(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate

C58H97NO3Si — CID 86684843

About [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate

[(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate (PubChem CID 86684843) has the molecular formula C58H97NO3Si and a molecular weight of 884.50 g/mol. Its IUPAC name is [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate
• PubChem CID: 86684843
• Molecular Formula: C58H97NO3Si
• Molecular Weight: 884.50 g/mol
• Exact Mass: 883.72
• IUPAC Name: [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C[C@@H](CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCN(C)C
• InChI: InChI=1S/C58H97NO3Si/c1-8-10-12-13-14-15-16-17-18-19-20-21-23-26-29-35-43-53(61-57(60)51-42-52-59(6)7)44-36-30-27-24-22-25-28-31-37-46-54(45-34-11-9-2)62-63(58(3,4)5,55-47-38-32-39-48-55)56-49-40-33-41-50-56/h14-15,17-18,31-33,37-41,47-50,53-54H,8-13,16,19-30,34-36,42-46,51-52H2,1-7H3/b15-14-,18-17-,37-31-/t53?,54-/m1/s1
• InChIKey: QQVUPVIULCOVTO-QOKDIVRFSA-N
• XLogP: 16.04
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.50
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate?

The IUPAC name of [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate (CID 86684843) is [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate?

The canonical SMILES for [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C[C@@H](CCCCC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCN(C)C.

What is the InChIKey of [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate?

The InChIKey is QQVUPVIULCOVTO-QOKDIVRFSA-N. The full InChI is InChI=1S/C58H97NO3Si/c1-8-10-12-13-14-15-16-17-18-19-20-21-23-26-29-35-43-53(61-57(60)51-42-52-59(6)7)44-36-30-27-24-22-25-28-31-37-46-54(45-34-11-9-2)62-63(58(3,4)5,55-47-38-32-39-48-55)56-49-40-33-41-50-56/h14-15,17-18,31-33,37-41,47-50,53-54H,8-13,16,19-30,34-36,42-46,51-52H2,1-7H3/b15-14-,18-17-,37-31-/t53?,54-/m1/s1.

What are the key properties of [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate?

[(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate has a molecular weight of 884.50 g/mol, XLogP of 16.04, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8Z,27Z,30Z)-6-[tert-butyl(diphenyl)silyl]oxyhexatriaconta-8,27,30-trien-18-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 86684843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).