[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate

C23H28O6SSi — CID 135012846

IUPAC[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate
SMILESCC(=O)OC[C@H](/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C23H28O6SSi/c1-17(25)28-16-18(23-21(15-24)29-23)14-22(30(26,27)19-10-6-4-7-11-19)31(2,3)20-12-8-5-9-13-20/h4-14,18,21,23-24H,15-16H2,1-3H3/b22-14+/t18-,21-,23-/m0/s1
InChIKeyAIOPVUGBPBGNFX-LQJXXRKVSA-N
MW460.62 g/mol
LogP2.44
Rot. Bonds9

About [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate

[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate (PubChem CID 135012846) has the molecular formula C23H28O6SSi and a molecular weight of 460.62 g/mol. Its IUPAC name is [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate
PubChem CID135012846
Molecular FormulaC23H28O6SSi
Molecular Weight460.62 g/mol
Exact Mass460.14
IUPAC Name[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate
SMILESCC(=O)OC[C@H](/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1)[C@@H]1O[C@H]1CO
InChIInChI=1S/C23H28O6SSi/c1-17(25)28-16-18(23-21(15-24)29-23)14-22(30(26,27)19-10-6-4-7-11-19)31(2,3)20-12-8-5-9-13-20/h4-14,18,21,23-24H,15-16H2,1-3H3/b22-14+/t18-,21-,23-/m0/s1
InChIKeyAIOPVUGBPBGNFX-LQJXXRKVSA-N
XLogP2.44
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol
CID 135012774
(Z,1R)-3-(benzenesulfonyl)-1-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol
CID 44128181

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate?
The IUPAC name of [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate (CID 135012846) is [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate.
What is the SMILES notation for [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate?
The canonical SMILES for [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate is CC(=O)OC[C@H](/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate?
The InChIKey is AIOPVUGBPBGNFX-LQJXXRKVSA-N. The full InChI is InChI=1S/C23H28O6SSi/c1-17(25)28-16-18(23-21(15-24)29-23)14-22(30(26,27)19-10-6-4-7-11-19)31(2,3)20-12-8-5-9-13-20/h4-14,18,21,23-24H,15-16H2,1-3H3/b22-14+/t18-,21-,23-/m0/s1.
What are the key properties of [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate?
[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate has a molecular weight of 460.62 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate is sourced from PubChem (CID 135012846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).