S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate

C20H42O3SSi — CID 11047431

IUPACS-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3SSi/c1-16(18(22)24-19(2,3)4)17(21)14-12-10-11-13-15-23-25(8,9)20(5,6)7/h16-17,21H,10-15H2,1-9H3/t16-,17-/m0/s1
InChIKeyHTUCKFCTGBLIRP-IRXDYDNUSA-N
MW390.71 g/mol
LogP6.01
Rot. Bonds10

About S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate

S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate (PubChem CID 11047431) has the molecular formula C20H42O3SSi and a molecular weight of 390.71 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
PubChem CID11047431
Molecular FormulaC20H42O3SSi
Molecular Weight390.71 g/mol
Exact Mass390.26
IUPAC NameS-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)CCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3SSi/c1-16(18(22)24-19(2,3)4)17(21)14-12-10-11-13-15-23-25(8,9)20(5,6)7/h16-17,21H,10-15H2,1-9H3/t16-,17-/m0/s1
InChIKeyHTUCKFCTGBLIRP-IRXDYDNUSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.71
LogP ≤ 56.01
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 (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate 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

S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 10861389
S-tert-butyl (3S)-3-trimethylsilyloxyundecanethioate
CID 14970793
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid
CID 57034637
5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid
CID 76477361
(2S,5R,6S)-2-hydroxy-6-[methoxy(dimethyl)silyl]-5-methyldodecan-4-one
CID 10494606
S-ethyl (2R,3R)-3-hydroxy-2-methyltetradecanethioate
CID 10891999
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
S-tert-butyl (2R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethyloctadecanethioate
CID 11410001
S-ethyl (2S,3R)-2-methyl-3-trimethylsilyloxydecanethioate
CID 11726914
S-ethyl (3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 21670467

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate (CID 11047431) is S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate is C[C@H](C(=O)SC(C)(C)C)[C@@H](O)CCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate?
The InChIKey is HTUCKFCTGBLIRP-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H42O3SSi/c1-16(18(22)24-19(2,3)4)17(21)14-12-10-11-13-15-23-25(8,9)20(5,6)7/h16-17,21H,10-15H2,1-9H3/t16-,17-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate?
S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate has a molecular weight of 390.71 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylnonanethioate is sourced from PubChem (CID 11047431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).