[(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane

C40H57BO2Si — CID 10770019

About [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane

[(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane (PubChem CID 10770019) has the molecular formula C40H57BO2Si and a molecular weight of 608.79 g/mol. Its IUPAC name is [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane
• PubChem CID: 10770019
• Molecular Formula: C40H57BO2Si
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.42
• IUPAC Name: [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane
• SMILES: CC[Si](CC)(CC)O[C@H]([C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C)CB1C2CCCC1CCC2
• InChI: InChI=1S/C40H57BO2Si/c1-6-44(7-2,8-3)43-39(32(4)30-41-37-26-18-27-38(41)29-19-28-37)33(5)31-42-40(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-25,32-33,37-39H,6-8,18-19,26-31H2,1-5H3/t32-,33-,37?,38?,39-/m0/s1
• InChIKey: QHXPZLLLYNTOMP-JLAZEDHNSA-N
• XLogP: 11.26
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane?

The IUPAC name of [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane (CID 10770019) is [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane.

What is the SMILES notation for [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane?

The canonical SMILES for [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]([C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C)CB1C2CCCC1CCC2.

What is the InChIKey of [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane?

The InChIKey is QHXPZLLLYNTOMP-JLAZEDHNSA-N. The full InChI is InChI=1S/C40H57BO2Si/c1-6-44(7-2,8-3)43-39(32(4)30-41-37-26-18-27-38(41)29-19-28-37)33(5)31-42-40(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-25,32-33,37-39H,6-8,18-19,26-31H2,1-5H3/t32-,33-,37?,38?,39-/m0/s1.

What are the key properties of [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane?

[(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane has a molecular weight of 608.79 g/mol, XLogP of 11.26, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-1-(9-borabicyclo[3.3.1]nonan-9-yl)-2,4-dimethyl-5-trityloxypentan-3-yl]oxy-triethylsilane is sourced from PubChem (CID 10770019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).