(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol

C26H36O5SSi — CID 135012729

IUPAC(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
SMILESCC[Si](CC)(CC)/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36O5SSi/c1-4-33(5-2,6-3)25(32(28,29)23-15-11-8-12-16-23)17-22(18-27)26-24(31-26)20-30-19-21-13-9-7-10-14-21/h7-17,22,24,26-27H,4-6,18-20H2,1-3H3/b25-17+/t22-,24-,26-/m0/s1
InChIKeyQSQFYXWXZUQASH-SHTWIICXSA-N
MW488.72 g/mol
LogP4.98
Rot. Bonds13

About (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol

(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol (PubChem CID 135012729) has the molecular formula C26H36O5SSi and a molecular weight of 488.72 g/mol. Its IUPAC name is (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol.

Molecular Properties

Compound Name(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
PubChem CID135012729
Molecular FormulaC26H36O5SSi
Molecular Weight488.72 g/mol
Exact Mass488.21
IUPAC Name(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol
SMILESCC[Si](CC)(CC)/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H36O5SSi/c1-4-33(5-2,6-3)25(32(28,29)23-15-11-8-12-16-23)17-22(18-27)26-24(31-26)20-30-19-21-13-9-7-10-14-21/h7-17,22,24,26-27H,4-6,18-20H2,1-3H3/b25-17+/t22-,24-,26-/m0/s1
InChIKeyQSQFYXWXZUQASH-SHTWIICXSA-N
XLogP4.98
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 54.98
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

4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
CID 135060993
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxydodecan-3-ol
CID 135062260
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
CID 135062265
(R)-[(2S,3S)-3-ethenyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]-phenylmethanol
CID 10568423
[(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
(2s,3s)-5-(Benzyloxy)-3-[t-butyl(dimethyl)-silyloxy]-2-methylpentyl 4-methylbenzenesulfonate
CID 44542413
(2R,3R,4S)-4-(benzenesulfonylmethyl)-1-phenylmethoxyhex-5-ene-2,3-diol
CID 134844186
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 134844215
(2R,3R,4R,5R)-4-(benzenesulfonylmethyl)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolan-3-ol
CID 134844360

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol?
The IUPAC name of (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol (CID 135012729) is (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol.
What is the SMILES notation for (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol?
The canonical SMILES for (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol is CC[Si](CC)(CC)/C(=C/[C@@H](CO)[C@@H]1O[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol?
The InChIKey is QSQFYXWXZUQASH-SHTWIICXSA-N. The full InChI is InChI=1S/C26H36O5SSi/c1-4-33(5-2,6-3)25(32(28,29)23-15-11-8-12-16-23)17-22(18-27)26-24(31-26)20-30-19-21-13-9-7-10-14-21/h7-17,22,24,26-27H,4-6,18-20H2,1-3H3/b25-17+/t22-,24-,26-/m0/s1.
What are the key properties of (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol?
(Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol has a molecular weight of 488.72 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-4-(benzenesulfonyl)-2-[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]-4-triethylsilylbut-3-en-1-ol is sourced from PubChem (CID 135012729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).