(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid

C29H52O4SSi — CID 57088736

IUPAC(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(O)C(SCc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O4SSi/c1-7-8-9-10-11-12-13-14-18-21-25(33-35(5,6)29(2,3)4)22-26(30)27(28(31)32)34-23-24-19-16-15-17-20-24/h15-17,19-20,25-27,30H,7-14,18,21-23H2,1-6H3,(H,31,32)/t25-,26?,27?/m1/s1
InChIKeyJNKLNBIJTGCPMO-FKDZAPPDSA-N
MW524.88 g/mol
LogP8.44
Rot. Bonds19

About (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid

(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid (PubChem CID 57088736) has the molecular formula C29H52O4SSi and a molecular weight of 524.88 g/mol. Its IUPAC name is (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
PubChem CID57088736
Molecular FormulaC29H52O4SSi
Molecular Weight524.88 g/mol
Exact Mass524.34
IUPAC Name(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(O)C(SCc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H52O4SSi/c1-7-8-9-10-11-12-13-14-18-21-25(33-35(5,6)29(2,3)4)22-26(30)27(28(31)32)34-23-24-19-16-15-17-20-24/h15-17,19-20,25-27,30H,7-14,18,21-23H2,1-6H3,(H,31,32)/t25-,26?,27?/m1/s1
InChIKeyJNKLNBIJTGCPMO-FKDZAPPDSA-N
XLogP8.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 58.44
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'}

Analyze (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-5-benzylsulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-5-oxopentanoate
CID 11516497
[(3R,5S,7S)-11-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-1-tert-butylsulfanyl-5-hydroxy-8,8-dimethyl-9-methylidene-1-oxoundecan-7-yl] acetate
CID 12003199
ethyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8-phenyloctanoate
CID 134970321
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8-phenyloctanoate
CID 134970322
Pentanoic acid, 3-hydroxy-2-(methylthio)-5-phenyl-, methyl ester
CID 577509
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-phenylheptanoate
CID 10569036
[(2R,3S)-1-benzylsulfanyl-2-methyl-1-oxopentan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10950727
ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
CID 11192118
methyl (5R,6S)-6-tert-butylsulfanyl-5-hydroxy-3-oxo-7-phenylheptanoate
CID 11823962
methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
CID 15680385
methyl (3S,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
CID 177580949
6-(2-Carboxyethylsulfanyl)-5-hydroxy-6-(4-nonylphenyl)hexanoic acid
CID 13745014

Frequently Asked Questions

What is the IUPAC name of (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid?
The IUPAC name of (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid (CID 57088736) is (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid.
What is the SMILES notation for (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid?
The canonical SMILES for (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid is CCCCCCCCCCC[C@H](CC(O)C(SCc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid?
The InChIKey is JNKLNBIJTGCPMO-FKDZAPPDSA-N. The full InChI is InChI=1S/C29H52O4SSi/c1-7-8-9-10-11-12-13-14-18-21-25(33-35(5,6)29(2,3)4)22-26(30)27(28(31)32)34-23-24-19-16-15-17-20-24/h15-17,19-20,25-27,30H,7-14,18,21-23H2,1-6H3,(H,31,32)/t25-,26?,27?/m1/s1.
What are the key properties of (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid?
(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid has a molecular weight of 524.88 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid is sourced from PubChem (CID 57088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).