5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid

C28H50O4SSi — CID 142632024

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(Sc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O4SSi/c1-7-8-9-10-11-12-13-14-16-19-23(32-34(5,6)28(2,3)4)22-25(29)26(27(30)31)33-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26,29H,7-14,16,19,22H2,1-6H3,(H,30,31)
InChIKeyCALHGUQGIAUMEC-UHFFFAOYSA-N
MW510.86 g/mol
LogP8.29
Rot. Bonds18

About 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid

5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid (PubChem CID 142632024) has the molecular formula C28H50O4SSi and a molecular weight of 510.86 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
PubChem CID142632024
Molecular FormulaC28H50O4SSi
Molecular Weight510.86 g/mol
Exact Mass510.32
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(Sc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O4SSi/c1-7-8-9-10-11-12-13-14-16-19-23(32-34(5,6)28(2,3)4)22-25(29)26(27(30)31)33-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26,29H,7-14,16,19,22H2,1-6H3,(H,30,31)
InChIKeyCALHGUQGIAUMEC-UHFFFAOYSA-N
XLogP8.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.86
LogP ≤ 58.29
H-Bond Donors ≤ 52
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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Related Compounds

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
CID 14443327
(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
5-Hydroxy-6-phenylsulfanylnonadecanoic acid
CID 20268754
5-Hydroxy-6-phenylsulfanylhexacosanoic acid
CID 20268759
5-Hydroxy-6-phenylsulfanylheptadecanoic acid
CID 20268771
5-Hydroxy-6-phenylsulfanylhenicosanoic acid
CID 20268773
5-Hydroxy-6-phenylsulfanylpentadecanoic acid
CID 20268774
5-Hydroxy-6-phenylsulfanyltetracosanoic acid
CID 20268775
5-Hydroxy-6-phenylsulfanylpentacosanoic acid
CID 20268777
5-Hydroxy-6-phenylsulfanylhexadecanoic acid
CID 20268779
5-Hydroxy-6-phenylsulfanyldocosanoic acid
CID 20268780
5-Hydroxy-6-phenylsulfanyloctadecanoic acid
CID 20268787

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid (CID 142632024) is 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid is CCCCCCCCCCCC(CC(O)C(Sc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid?
The InChIKey is CALHGUQGIAUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4SSi/c1-7-8-9-10-11-12-13-14-16-19-23(32-34(5,6)28(2,3)4)22-25(29)26(27(30)31)33-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26,29H,7-14,16,19,22H2,1-6H3,(H,30,31).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid has a molecular weight of 510.86 g/mol, XLogP of 8.29, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid is sourced from PubChem (CID 142632024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).