methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate

C23H48O4Si — CID 57164701

IUPACmethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-21(18-20(24)19-22(25)26-5)27-28(6,7)23(2,3)4/h20-21,24H,8-19H2,1-7H3/t20-,21-/m0/s1
InChIKeyXGQACRIVGPGJFT-SFTDATJTSA-N
MW416.72 g/mol
LogP6.61
Rot. Bonds16

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

methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate (PubChem CID 57164701) has the molecular formula C23H48O4Si and a molecular weight of 416.72 g/mol. Its IUPAC name is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate
PubChem CID57164701
Molecular FormulaC23H48O4Si
Molecular Weight416.72 g/mol
Exact Mass416.33
IUPAC Namemethyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-21(18-20(24)19-22(25)26-5)27-28(6,7)23(2,3)4/h20-21,24H,8-19H2,1-7H3/t20-,21-/m0/s1
InChIKeyXGQACRIVGPGJFT-SFTDATJTSA-N
XLogP6.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate?
The IUPAC name of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate (CID 57164701) is methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate.
What is the SMILES notation for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate?
The canonical SMILES for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate is CCCCCCCCCCC[C@@H](C[C@H](O)CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate?
The InChIKey is XGQACRIVGPGJFT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-21(18-20(24)19-22(25)26-5)27-28(6,7)23(2,3)4/h20-21,24H,8-19H2,1-7H3/t20-,21-/m0/s1.
What are the key properties of methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate?
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate has a molecular weight of 416.72 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoate is sourced from PubChem (CID 57164701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).