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

C22H46O4Si — CID 88608186

IUPAC(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H46O4Si/c1-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20(21(24)25)26-27(5,6)22(2,3)4/h19-20,23H,7-18H2,1-6H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyKXFNUGHPYUUNJZ-UXHICEINSA-N
MW402.69 g/mol
LogP6.52
Rot. Bonds16

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

(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid (PubChem CID 88608186) has the molecular formula C22H46O4Si and a molecular weight of 402.69 g/mol. Its IUPAC name is (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid
PubChem CID88608186
Molecular FormulaC22H46O4Si
Molecular Weight402.69 g/mol
Exact Mass402.32
IUPAC Name(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H46O4Si/c1-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20(21(24)25)26-27(5,6)22(2,3)4/h19-20,23H,7-18H2,1-6H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyKXFNUGHPYUUNJZ-UXHICEINSA-N
XLogP6.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 56.52
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,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid?
The IUPAC name of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid (CID 88608186) is (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid.
What is the SMILES notation for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid?
The canonical SMILES for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid is CCCCCCCCCCC[C@@H](O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid?
The InChIKey is KXFNUGHPYUUNJZ-UXHICEINSA-N. The full InChI is InChI=1S/C22H46O4Si/c1-7-8-9-10-11-12-13-14-15-16-19(23)17-18-20(21(24)25)26-27(5,6)22(2,3)4/h19-20,23H,7-18H2,1-6H3,(H,24,25)/t19-,20+/m1/s1.
What are the key properties of (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid?
(2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid has a molecular weight of 402.69 g/mol, XLogP of 6.52, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexadecanoic acid is sourced from PubChem (CID 88608186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).