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

C28H45IO3Si — CID 59372895

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

5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one (PubChem CID 59372895) has the molecular formula C28H45IO3Si and a molecular weight of 584.66 g/mol. Its IUPAC name is 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one.

Molecular Properties

• Compound Name: 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one
• PubChem CID: 59372895
• Molecular Formula: C28H45IO3Si
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.22
• IUPAC Name: 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one
• SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CC(I)C1CCC(=O)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H45IO3Si/c1-7-8-16-19-24(32-33(5,6)28(2,3)4)20-17-14-12-10-9-11-13-15-18-21-25(29)26-22-23-27(30)31-26/h8-9,11-12,14-18,20,24-26H,7,10,13,19,21-23H2,1-6H3/b11-9-,14-12-,16-8-,18-15-,20-17+/t24-,25?,26?/m0/s1
• InChIKey: KEMCQZZQDWLDPL-RORLZFDXSA-N
• XLogP: 8.64
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one?

The IUPAC name of 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one (CID 59372895) is 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one.

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

The canonical SMILES for 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one is CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CC(I)C1CCC(=O)O1)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is KEMCQZZQDWLDPL-RORLZFDXSA-N. The full InChI is InChI=1S/C28H45IO3Si/c1-7-8-16-19-24(32-33(5,6)28(2,3)4)20-17-14-12-10-9-11-13-15-18-21-25(29)26-22-23-27(30)31-26/h8-9,11-12,14-18,20,24-26H,7,10,13,19,21-23H2,1-6H3/b11-9-,14-12-,16-8-,18-15-,20-17+/t24-,25?,26?/m0/s1.

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

5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one has a molecular weight of 584.66 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3Z,6Z,9Z,11E,13S,15Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-iodooctadeca-3,6,9,11,15-pentaenyl]oxolan-2-one is sourced from PubChem (CID 59372895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).