benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate

C22H38O3Si — CID 11337930

IUPACbenzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
SMILESCCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-6-10-12-17-21(25-26(7-2,8-3)9-4)19(5)22(23)24-18-20-15-13-11-14-16-20/h11,13-16,19,21H,6-10,12,17-18H2,1-5H3/t19-,21+/m0/s1
InChIKeyIRWRLYKXDPEDBM-PZJWPPBQSA-N
MW378.63 g/mol
LogP6.34
Rot. Bonds13

About benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate

benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate (PubChem CID 11337930) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
PubChem CID11337930
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Namebenzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
SMILESCCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H38O3Si/c1-6-10-12-17-21(25-26(7-2,8-3)9-4)19(5)22(23)24-18-20-15-13-11-14-16-20/h11,13-16,19,21H,6-10,12,17-18H2,1-5H3/t19-,21+/m0/s1
InChIKeyIRWRLYKXDPEDBM-PZJWPPBQSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101265644
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CID 129279401
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
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benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2-propyldecanoate
CID 175305414
benzyl 2,5-dimethyltetradecanoate
CID 177381525
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
benzyl 2-butylhexanoate
CID 175287311
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate?
The IUPAC name of benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate (CID 11337930) is benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate.
What is the SMILES notation for benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate?
The canonical SMILES for benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate is CCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate?
The InChIKey is IRWRLYKXDPEDBM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-6-10-12-17-21(25-26(7-2,8-3)9-4)19(5)22(23)24-18-20-15-13-11-14-16-20/h11,13-16,19,21H,6-10,12,17-18H2,1-5H3/t19-,21+/m0/s1.
What are the key properties of benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate?
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate has a molecular weight of 378.63 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate is sourced from PubChem (CID 11337930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).