S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate

C20H34O3SSi — CID 134970348

IUPACS-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
SMILESC[C@H]([C@@H](O)[C@H](C)C(=O)Sc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3SSi/c1-14(16(3)23-25(7,8)20(4,5)6)18(21)15(2)19(22)24-17-12-10-9-11-13-17/h9-16,18,21H,1-8H3/t14-,15-,16-,18+/m0/s1
InChIKeyRRAFTUNWACWYDJ-NBOOPKSLSA-N
MW382.64 g/mol
LogP5.35
Rot. Bonds7

About S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate

S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate (PubChem CID 134970348) has the molecular formula C20H34O3SSi and a molecular weight of 382.64 g/mol. Its IUPAC name is S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
PubChem CID134970348
Molecular FormulaC20H34O3SSi
Molecular Weight382.64 g/mol
Exact Mass382.20
IUPAC NameS-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
SMILESC[C@H]([C@@H](O)[C@H](C)C(=O)Sc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3SSi/c1-14(16(3)23-25(7,8)20(4,5)6)18(21)15(2)19(22)24-17-12-10-9-11-13-17/h9-16,18,21H,1-8H3/t14-,15-,16-,18+/m0/s1
InChIKeyRRAFTUNWACWYDJ-NBOOPKSLSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.64
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methyl-2-phenylsulfanylheptan-3-one
CID 21577960
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103
S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
CID 102351020
S-phenyl (2R,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate
CID 134970336
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
(3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)hex-5-en-3-ol
CID 170566789
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 9998292
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpentanethioate
CID 10021053
S-phenyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10067638
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 10089515
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpentanethioate
CID 10360809

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate?
The IUPAC name of S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate (CID 134970348) is S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate.
What is the SMILES notation for S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate?
The canonical SMILES for S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate is C[C@H]([C@@H](O)[C@H](C)C(=O)Sc1ccccc1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate?
The InChIKey is RRAFTUNWACWYDJ-NBOOPKSLSA-N. The full InChI is InChI=1S/C20H34O3SSi/c1-14(16(3)23-25(7,8)20(4,5)6)18(21)15(2)19(22)24-17-12-10-9-11-13-17/h9-16,18,21H,1-8H3/t14-,15-,16-,18+/m0/s1.
What are the key properties of S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate?
S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate has a molecular weight of 382.64 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylhexanethioate is sourced from PubChem (CID 134970348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).