(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

C28H58O4Si — CID 18642968

IUPAC(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)C(CCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O4Si/c1-8-10-12-14-15-16-17-18-19-21-24(32-33(6,7)28(3,4)5)23-26(29)25(27(30)31)22-20-13-11-9-2/h24-26,29H,8-23H2,1-7H3,(H,30,31)/t24-,25?,26-/m0/s1
InChIKeyRTICSTMGMREPBK-ZURQMKNRSA-N
MW486.85 g/mol
LogP8.72
Rot. Bonds21

About (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid

(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid (PubChem CID 18642968) has the molecular formula C28H58O4Si and a molecular weight of 486.85 g/mol. Its IUPAC name is (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
PubChem CID18642968
Molecular FormulaC28H58O4Si
Molecular Weight486.85 g/mol
Exact Mass486.41
IUPAC Name(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@H](O)C(CCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O4Si/c1-8-10-12-14-15-16-17-18-19-21-24(32-33(6,7)28(3,4)5)23-26(29)25(27(30)31)22-20-13-11-9-2/h24-26,29H,8-23H2,1-7H3,(H,30,31)/t24-,25?,26-/m0/s1
InChIKeyRTICSTMGMREPBK-ZURQMKNRSA-N
XLogP8.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 58.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The IUPAC name of (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid (CID 18642968) is (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid.
What is the SMILES notation for (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The canonical SMILES for (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid is CCCCCCCCCCC[C@@H](C[C@H](O)C(CCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
The InChIKey is RTICSTMGMREPBK-ZURQMKNRSA-N. The full InChI is InChI=1S/C28H58O4Si/c1-8-10-12-14-15-16-17-18-19-21-24(32-33(6,7)28(3,4)5)23-26(29)25(27(30)31)22-20-13-11-9-2/h24-26,29H,8-23H2,1-7H3,(H,30,31)/t24-,25?,26-/m0/s1.
What are the key properties of (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid?
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid has a molecular weight of 486.85 g/mol, XLogP of 8.72, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid is sourced from PubChem (CID 18642968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).