S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate

C18H38O3SSi — CID 10861389

IUPACS-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3SSi/c1-17(2,3)22-16(20)14-15(19)12-10-9-11-13-21-23(7,8)18(4,5)6/h15,19H,9-14H2,1-8H3/t15-/m0/s1
InChIKeyWXWHRZYICGFOOE-HNNXBMFYSA-N
MW362.65 g/mol
LogP5.38
Rot. Bonds9

About S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate

S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate (PubChem CID 10861389) has the molecular formula C18H38O3SSi and a molecular weight of 362.65 g/mol. Its IUPAC name is S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
PubChem CID10861389
Molecular FormulaC18H38O3SSi
Molecular Weight362.65 g/mol
Exact Mass362.23
IUPAC NameS-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3SSi/c1-17(2,3)22-16(20)14-15(19)12-10-9-11-13-21-23(7,8)18(4,5)6/h15,19H,9-14H2,1-8H3/t15-/m0/s1
InChIKeyWXWHRZYICGFOOE-HNNXBMFYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate with MolForge

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Related Compounds

S-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970793
S-ethyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970794
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 134904173
S-tert-butyl 3-hydroxydodecanethioate
CID 19922591
S-tert-butyl (3S)-3-(1-methylsiletan-1-yl)oxyundecanethioate
CID 10915333
S-tert-butyl (3S)-3,8-dihydroxyoctanethioate
CID 10955917
S-tert-butyl (3S)-3-hydroxyundecanethioate
CID 11043994
S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
CID 11047431
S-ethyl (3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 11078175
S-tert-butyl (2S,3S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylnonanethioate
CID 11103159

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The IUPAC name of S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate (CID 10861389) is S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate.
What is the SMILES notation for S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The canonical SMILES for S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate is CC(C)(C)SC(=O)C[C@@H](O)CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
The InChIKey is WXWHRZYICGFOOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H38O3SSi/c1-17(2,3)22-16(20)14-15(19)12-10-9-11-13-21-23(7,8)18(4,5)6/h15,19H,9-14H2,1-8H3/t15-/m0/s1.
What are the key properties of S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate?
S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate has a molecular weight of 362.65 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate is sourced from PubChem (CID 10861389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).