(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol

C28H32O5SSi — CID 135012661

IUPAC(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol
SMILESC[Si](C)(/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5SSi/c1-35(2,25-16-10-5-11-17-25)27(34(30,31)24-14-8-4-9-15-24)18-23(19-29)28-26(33-28)21-32-20-22-12-6-3-7-13-22/h3-18,23,26,28-29H,19-21H2,1-2H3/b27-18+/t23-,26-,28-/m0/s1
InChIKeyBKACGQOXYXNPRN-JXUALLCWSA-N
MW508.71 g/mol
LogP4.09
Rot. Bonds11

About (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol

(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol (PubChem CID 135012661) has the molecular formula C28H32O5SSi and a molecular weight of 508.71 g/mol. Its IUPAC name is (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol
PubChem CID135012661
Molecular FormulaC28H32O5SSi
Molecular Weight508.71 g/mol
Exact Mass508.17
IUPAC Name(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol
SMILESC[Si](C)(/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5SSi/c1-35(2,25-16-10-5-11-17-25)27(34(30,31)24-14-8-4-9-15-24)18-23(19-29)28-26(33-28)21-32-20-22-12-6-3-7-13-22/h3-18,23,26,28-29H,19-21H2,1-2H3/b27-18+/t23-,26-,28-/m0/s1
InChIKeyBKACGQOXYXNPRN-JXUALLCWSA-N
XLogP4.09
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyldimethyl(((2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 162786686
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxiran-2-yl]-trimethylsilane
CID 14385187
(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
CID 14385190
[4-[Dimethyl(phenyl)silyl]-1-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 15401361
(1R,2S)-1-(4-methylsulfonylphenyl)-1,3-bis(phenylmethoxy)propan-2-ol
CID 56837658
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844652
(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844710
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(phenylmethoxymethyl)oxolan-3-ol
CID 134844711
2-[(2R,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844712
(2R,3S,4R,6R)-6-(benzenesulfonyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 134878492
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol?
The IUPAC name of (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol (CID 135012661) is (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol.
What is the SMILES notation for (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol?
The canonical SMILES for (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol is C[Si](C)(/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol?
The InChIKey is BKACGQOXYXNPRN-JXUALLCWSA-N. The full InChI is InChI=1S/C28H32O5SSi/c1-35(2,25-16-10-5-11-17-25)27(34(30,31)24-14-8-4-9-15-24)18-23(19-29)28-26(33-28)21-32-20-22-12-6-3-7-13-22/h3-18,23,26,28-29H,19-21H2,1-2H3/b27-18+/t23-,26-,28-/m0/s1.
What are the key properties of (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol?
(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol has a molecular weight of 508.71 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-en-1-ol is sourced from PubChem (CID 135012661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).