S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate

C20H38O4SSi — CID 91012030

IUPACS-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
SMILESCCSC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4SSi/c1-8-25-19(21)17(24-26(6,7)20(3,4)5)13-12-16(2)15-23-18-11-9-10-14-22-18/h12,17-18H,8-11,13-15H2,1-7H3/t17-,18?/m0/s1
InChIKeyXNSNXHCTRJAVAV-ZENAZSQFSA-N
MW402.67 g/mol
LogP5.54
Rot. Bonds9

About S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate

S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate (PubChem CID 91012030) has the molecular formula C20H38O4SSi and a molecular weight of 402.67 g/mol. Its IUPAC name is S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate.

Molecular Properties

Compound NameS-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
PubChem CID91012030
Molecular FormulaC20H38O4SSi
Molecular Weight402.67 g/mol
Exact Mass402.23
IUPAC NameS-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
SMILESCCSC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4SSi/c1-8-25-19(21)17(24-26(6,7)20(3,4)5)13-12-16(2)15-23-18-11-9-10-14-22-18/h12,17-18H,8-11,13-15H2,1-7H3/t17-,18?/m0/s1
InChIKeyXNSNXHCTRJAVAV-ZENAZSQFSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
CID 10763660
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 11792617
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 91018166

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate?
The IUPAC name of S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate (CID 91012030) is S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate.
What is the SMILES notation for S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate?
The canonical SMILES for S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate is CCSC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate?
The InChIKey is XNSNXHCTRJAVAV-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H38O4SSi/c1-8-25-19(21)17(24-26(6,7)20(3,4)5)13-12-16(2)15-23-18-11-9-10-14-22-18/h12,17-18H,8-11,13-15H2,1-7H3/t17-,18?/m0/s1.
What are the key properties of S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate?
S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate has a molecular weight of 402.67 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate is sourced from PubChem (CID 91012030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).