[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate

C25H44O4SSi — CID 14061495

IUPAC[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C25H44O4SSi/c1-18(16-28-23(27)24(3,4)5)22(29-31(9,10)25(6,7)8)19(2)21(26)17-30-20-14-12-11-13-15-20/h11-15,18-19,21-22,26H,16-17H2,1-10H3/t18-,19-,21-,22+/m0/s1
InChIKeyFNJHZCPMDBWIOD-BLKABHOGSA-N
MW468.78 g/mol
LogP6.39
Rot. Bonds10

About [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate

[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate (PubChem CID 14061495) has the molecular formula C25H44O4SSi and a molecular weight of 468.78 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate
PubChem CID14061495
Molecular FormulaC25H44O4SSi
Molecular Weight468.78 g/mol
Exact Mass468.27
IUPAC Name[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate
SMILESC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C25H44O4SSi/c1-18(16-28-23(27)24(3,4)5)22(29-31(9,10)25(6,7)8)19(2)21(26)17-30-20-14-12-11-13-15-20/h11-15,18-19,21-22,26H,16-17H2,1-10H3/t18-,19-,21-,22+/m0/s1
InChIKeyFNJHZCPMDBWIOD-BLKABHOGSA-N
XLogP6.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate (CID 14061495) is [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate is C[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H](O)CSc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate?
The InChIKey is FNJHZCPMDBWIOD-BLKABHOGSA-N. The full InChI is InChI=1S/C25H44O4SSi/c1-18(16-28-23(27)24(3,4)5)22(29-31(9,10)25(6,7)8)19(2)21(26)17-30-20-14-12-11-13-15-20/h11-15,18-19,21-22,26H,16-17H2,1-10H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate?
[(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate has a molecular weight of 468.78 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-6-phenylsulfanylhexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 14061495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).