methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate

C23H42O3Si2 — CID 46944391

IUPACmethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate
SMILESCCC[C@@H](C[C@H](CC(=O)OC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si2/c1-10-14-19(26-28(8,9)23(2,3)4)17-21(18-22(24)25-5)27(6,7)20-15-12-11-13-16-20/h11-13,15-16,19,21H,10,14,17-18H2,1-9H3/t19-,21+/m0/s1
InChIKeyWIXQXSZSSJIZSM-PZJWPPBQSA-N
MW422.76 g/mol
LogP6.12
Rot. Bonds10

About methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate

methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate (PubChem CID 46944391) has the molecular formula C23H42O3Si2 and a molecular weight of 422.76 g/mol. Its IUPAC name is methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate
PubChem CID46944391
Molecular FormulaC23H42O3Si2
Molecular Weight422.76 g/mol
Exact Mass422.27
IUPAC Namemethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate
SMILESCCC[C@@H](C[C@H](CC(=O)OC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O3Si2/c1-10-14-19(26-28(8,9)23(2,3)4)17-21(18-22(24)25-5)27(6,7)20-15-12-11-13-16-20/h11-13,15-16,19,21H,10,14,17-18H2,1-9H3/t19-,21+/m0/s1
InChIKeyWIXQXSZSSJIZSM-PZJWPPBQSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate?
The IUPAC name of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate (CID 46944391) is methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate.
What is the SMILES notation for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate?
The canonical SMILES for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate is CCC[C@@H](C[C@H](CC(=O)OC)[Si](C)(C)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate?
The InChIKey is WIXQXSZSSJIZSM-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H42O3Si2/c1-10-14-19(26-28(8,9)23(2,3)4)17-21(18-22(24)25-5)27(6,7)20-15-12-11-13-16-20/h11-13,15-16,19,21H,10,14,17-18H2,1-9H3/t19-,21+/m0/s1.
What are the key properties of methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate?
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate has a molecular weight of 422.76 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[dimethyl(phenyl)silyl]octanoate is sourced from PubChem (CID 46944391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).