S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate

C18H28O3SSi — CID 10020927

IUPACS-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
SMILESC/C=C/[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C18H28O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h7-13,15-16,19H,1-6H3/b11-7+/t15-,16+/m1/s1
InChIKeyZXTMYVUTGDIEQW-KBSQKKJPSA-N
MW352.57 g/mol
LogP4.63
Rot. Bonds6

About S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate

S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate (PubChem CID 10020927) has the molecular formula C18H28O3SSi and a molecular weight of 352.57 g/mol. Its IUPAC name is S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate.

Molecular Properties

Compound NameS-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
PubChem CID10020927
Molecular FormulaC18H28O3SSi
Molecular Weight352.57 g/mol
Exact Mass352.15
IUPAC NameS-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
SMILESC/C=C/[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C18H28O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h7-13,15-16,19H,1-6H3/b11-7+/t15-,16+/m1/s1
InChIKeyZXTMYVUTGDIEQW-KBSQKKJPSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 10883077
(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol
CID 134920793
S-ethyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 134931190
S-phenyl 3-[tert-butyl(dimethyl)silyl]oxybutanethioate
CID 13712782
S-phenyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
CID 9975329
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
S-phenyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,4-dimethylpentanethioate
CID 10474216
(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-2-ol
CID 10690289

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate?
The IUPAC name of S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate (CID 10020927) is S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate.
What is the SMILES notation for S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate?
The canonical SMILES for S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate is C/C=C/[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate?
The InChIKey is ZXTMYVUTGDIEQW-KBSQKKJPSA-N. The full InChI is InChI=1S/C18H28O3SSi/c1-7-11-15(19)16(21-23(5,6)18(2,3)4)17(20)22-14-12-9-8-10-13-14/h7-13,15-16,19H,1-6H3/b11-7+/t15-,16+/m1/s1.
What are the key properties of S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate?
S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate has a molecular weight of 352.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate is sourced from PubChem (CID 10020927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).