[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate

C22H31BrO5SSi — CID 10255938

IUPAC[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
SMILESCCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(C)=O)O1
InChIInChI=1S/C22H31BrO5SSi/c1-5-25-21-14-13-20(28-30(3,4)16-23)22(27-21)19(26-17(2)24)12-9-15-29-18-10-7-6-8-11-18/h6-14,19-22H,5,15-16H2,1-4H3/b12-9+/t19-,20-,21-,22+/m0/s1
InChIKeyDIYBJGOTIMIESI-RQIYFONMSA-N
MW515.54 g/mol
LogP5.11
Rot. Bonds11

About [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate

[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate (PubChem CID 10255938) has the molecular formula C22H31BrO5SSi and a molecular weight of 515.54 g/mol. Its IUPAC name is [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
PubChem CID10255938
Molecular FormulaC22H31BrO5SSi
Molecular Weight515.54 g/mol
Exact Mass514.08
IUPAC Name[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate
SMILESCCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(C)=O)O1
InChIInChI=1S/C22H31BrO5SSi/c1-5-25-21-14-13-20(28-30(3,4)16-23)22(27-21)19(26-17(2)24)12-9-15-29-18-10-7-6-8-11-18/h6-14,19-22H,5,15-16H2,1-4H3/b12-9+/t19-,20-,21-,22+/m0/s1
InChIKeyDIYBJGOTIMIESI-RQIYFONMSA-N
XLogP5.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate (CID 10255938) is [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate is CCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(C)=O)O1.
What is the InChIKey of [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?
The InChIKey is DIYBJGOTIMIESI-RQIYFONMSA-N. The full InChI is InChI=1S/C22H31BrO5SSi/c1-5-25-21-14-13-20(28-30(3,4)16-23)22(27-21)19(26-17(2)24)12-9-15-29-18-10-7-6-8-11-18/h6-14,19-22H,5,15-16H2,1-4H3/b12-9+/t19-,20-,21-,22+/m0/s1.
What are the key properties of [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate?
[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate has a molecular weight of 515.54 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] acetate is sourced from PubChem (CID 10255938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).