tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane

C24H49IO4Si2 — CID 11621230

About tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane

tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane (PubChem CID 11621230) has the molecular formula C24H49IO4Si2 and a molecular weight of 584.73 g/mol. Its IUPAC name is tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane
• PubChem CID: 11621230
• Molecular Formula: C24H49IO4Si2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.22
• IUPAC Name: tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane
• SMILES: COCO[C@@H](/C=C(C)/C=C/I)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H49IO4Si2/c1-19(14-15-25)16-21(27-18-26-9)22(29-31(12,13)24(6,7)8)17-20(2)28-30(10,11)23(3,4)5/h14-16,20-22H,17-18H2,1-13H3/b15-14+,19-16+/t20-,21-,22-/m0/s1
• InChIKey: NDFMNPDTWATSGE-GHDFJXIESA-N
• XLogP: 8.06
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane (CID 11621230) is tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane is COCO[C@@H](/C=C(C)/C=C/I)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane?

The InChIKey is NDFMNPDTWATSGE-GHDFJXIESA-N. The full InChI is InChI=1S/C24H49IO4Si2/c1-19(14-15-25)16-21(27-18-26-9)22(29-31(12,13)24(6,7)8)17-20(2)28-30(10,11)23(3,4)5/h14-16,20-22H,17-18H2,1-13H3/b15-14+,19-16+/t20-,21-,22-/m0/s1.

What are the key properties of tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane?

tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane has a molecular weight of 584.73 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 11621230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).