(1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one

C25H41IO2Si — CID 16757211

About (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one

(1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one (PubChem CID 16757211) has the molecular formula C25H41IO2Si and a molecular weight of 528.59 g/mol. Its IUPAC name is (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one.

Molecular Properties

• Compound Name: (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one
• PubChem CID: 16757211
• Molecular Formula: C25H41IO2Si
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.19
• IUPAC Name: (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one
• SMILES: C=CCCC/C=C/C=C(\C)C(=O)[C@@H](C)[C@@H](/C=C/C(C)=C\I)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H41IO2Si/c1-10-11-12-13-14-15-16-21(3)24(27)22(4)23(18-17-20(2)19-26)28-29(8,9)25(5,6)7/h10,14-19,22-23H,1,11-13H2,2-9H3/b15-14+,18-17+,20-19-,21-16+/t22-,23+/m0/s1
• InChIKey: POZMEFSDDCEWGR-ORRHBYJGSA-N
• XLogP: 8.34
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one?

The IUPAC name of (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one (CID 16757211) is (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one.

What is the SMILES notation for (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one?

The canonical SMILES for (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one is C=CCCC/C=C/C=C(\C)C(=O)[C@@H](C)[C@@H](/C=C/C(C)=C\I)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one?

The InChIKey is POZMEFSDDCEWGR-ORRHBYJGSA-N. The full InChI is InChI=1S/C25H41IO2Si/c1-10-11-12-13-14-15-16-21(3)24(27)22(4)23(18-17-20(2)19-26)28-29(8,9)25(5,6)7/h10,14-19,22-23H,1,11-13H2,2-9H3/b15-14+,18-17+,20-19-,21-16+/t22-,23+/m0/s1.

What are the key properties of (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one?

(1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one has a molecular weight of 528.59 g/mol, XLogP of 8.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one is sourced from PubChem (CID 16757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).