ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate

C25H45BO5Si — CID 101462909

About ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate

ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate (PubChem CID 101462909) has the molecular formula C25H45BO5Si and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate
• PubChem CID: 101462909
• Molecular Formula: C25H45BO5Si
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.31
• IUPAC Name: ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate
• SMILES: CCOC(=O)/C=C/[C@H](C)[C@H](/C=C/C(C)=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H45BO5Si/c1-13-28-22(27)17-15-20(3)21(29-32(11,12)23(4,5)6)16-14-19(2)18-26-30-24(7,8)25(9,10)31-26/h14-18,20-21H,13H2,1-12H3/b16-14+,17-15+,19-18+/t20-,21-/m0/s1
• InChIKey: XXPLYKIOFHACDB-GJSAKYKRSA-N
• XLogP: 6.27
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate?

The IUPAC name of ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate (CID 101462909) is ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate.

What is the SMILES notation for ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate?

The canonical SMILES for ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate is CCOC(=O)/C=C/[C@H](C)[C@H](/C=C/C(C)=C/B1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate?

The InChIKey is XXPLYKIOFHACDB-GJSAKYKRSA-N. The full InChI is InChI=1S/C25H45BO5Si/c1-13-28-22(27)17-15-20(3)21(29-32(11,12)23(4,5)6)16-14-19(2)18-26-30-24(7,8)25(9,10)31-26/h14-18,20-21H,13H2,1-12H3/b16-14+,17-15+,19-18+/t20-,21-/m0/s1.

What are the key properties of ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate?

ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate has a molecular weight of 464.53 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4S,5S,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nona-2,6,8-trienoate is sourced from PubChem (CID 101462909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).