S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate

C19H30O3SSi — CID 10883077

IUPACS-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H30O3SSi/c1-7-23-18(21)17(22-24(5,6)19(2,3)4)16(20)14-13-15-11-9-8-10-12-15/h8-14,16-17,20H,7H2,1-6H3/b14-13+/t16-,17+/m1/s1
InChIKeyVEUXBFJUKRSQCR-KGWAOHPJSA-N
MW366.60 g/mol
LogP4.73
Rot. Bonds7

About S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate

S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate (PubChem CID 10883077) has the molecular formula C19H30O3SSi and a molecular weight of 366.60 g/mol. Its IUPAC name is S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
PubChem CID10883077
Molecular FormulaC19H30O3SSi
Molecular Weight366.60 g/mol
Exact Mass366.17
IUPAC NameS-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
SMILESCCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H30O3SSi/c1-7-23-18(21)17(22-24(5,6)19(2,3)4)16(20)14-13-15-11-9-8-10-12-15/h8-14,16-17,20H,7H2,1-6H3/b14-13+/t16-,17+/m1/s1
InChIKeyVEUXBFJUKRSQCR-KGWAOHPJSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.73
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-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 10978793
S-ethyl (E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871522
S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871523
S-ethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 14930974
S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 134904531
S-tert-butyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134904593
S-ethyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 134931190
S-ethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-phenylpropanethioate
CID 134931464
S-benzyl (2R)-2,3-dihydroxypropanethioate
CID 14527803
S-benzyl 2-[tert-butyl(dimethyl)silyl]oxynon-4-enethioate
CID 154455051
S-phenyl (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
CID 9975329
S-phenyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-4-enethioate
CID 10020927

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate?
The IUPAC name of S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate (CID 10883077) is S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate.
What is the SMILES notation for S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate?
The canonical SMILES for S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate is CCSC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate?
The InChIKey is VEUXBFJUKRSQCR-KGWAOHPJSA-N. The full InChI is InChI=1S/C19H30O3SSi/c1-7-23-18(21)17(22-24(5,6)19(2,3)4)16(20)14-13-15-11-9-8-10-12-15/h8-14,16-17,20H,7H2,1-6H3/b14-13+/t16-,17+/m1/s1.
What are the key properties of S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate?
S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate has a molecular weight of 366.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate is sourced from PubChem (CID 10883077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).