(5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one

C28H44O3Si — CID 59372847

About (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one

(5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one (PubChem CID 59372847) has the molecular formula C28H44O3Si and a molecular weight of 456.74 g/mol. Its IUPAC name is (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one
• PubChem CID: 59372847
• Molecular Formula: C28H44O3Si
• Molecular Weight: 456.74 g/mol
• Exact Mass: 456.31
• IUPAC Name: (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one
• SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H]1CCC(=O)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H44O3Si/c1-7-8-17-21-26(31-32(5,6)28(2,3)4)22-19-16-14-12-10-9-11-13-15-18-20-25-23-24-27(29)30-25/h8-10,13-20,22,25-26H,7,11-12,21,23-24H2,1-6H3/b10-9-,15-13-,16-14-,17-8-,20-18+,22-19+/t25-,26-/m0/s1
• InChIKey: YECZGXONUOSECF-HVJARBHQSA-N
• XLogP: 8.00
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.74
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one?

The IUPAC name of (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one (CID 59372847) is (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one.

What is the SMILES notation for (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one?

The canonical SMILES for (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one is CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H]1CCC(=O)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one?

The InChIKey is YECZGXONUOSECF-HVJARBHQSA-N. The full InChI is InChI=1S/C28H44O3Si/c1-7-8-17-21-26(31-32(5,6)28(2,3)4)22-19-16-14-12-10-9-11-13-15-18-20-25-23-24-27(29)30-25/h8-10,13-20,22,25-26H,7,11-12,21,23-24H2,1-6H3/b10-9-,15-13-,16-14-,17-8-,20-18+,22-19+/t25-,26-/m0/s1.

What are the key properties of (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one?

(5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one has a molecular weight of 456.74 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(1E,3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxyoctadeca-1,3,6,9,11,15-hexaenyl]oxolan-2-one is sourced from PubChem (CID 59372847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).