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

C22H30BrClO5SSi — CID 10076230

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] 2-chloroacetate
SMILESCCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(=O)CCl)O1
InChIInChI=1S/C22H30BrClO5SSi/c1-4-26-21-13-12-19(29-31(2,3)16-23)22(28-21)18(27-20(25)15-24)11-8-14-30-17-9-6-5-7-10-17/h5-13,18-19,21-22H,4,14-16H2,1-3H3/b11-8+/t18-,19-,21-,22+/m0/s1
InChIKeyCCSYWAJPQQIROY-QMKBEHIVSA-N
MW549.99 g/mol
LogP5.33
Rot. Bonds12

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] 2-chloroacetate

[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] 2-chloroacetate (PubChem CID 10076230) has the molecular formula C22H30BrClO5SSi and a molecular weight of 549.99 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] 2-chloroacetate.

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] 2-chloroacetate
PubChem CID10076230
Molecular FormulaC22H30BrClO5SSi
Molecular Weight549.99 g/mol
Exact Mass548.05
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] 2-chloroacetate
SMILESCCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(=O)CCl)O1
InChIInChI=1S/C22H30BrClO5SSi/c1-4-26-21-13-12-19(29-31(2,3)16-23)22(28-21)18(27-20(25)15-24)11-8-14-30-17-9-6-5-7-10-17/h5-13,18-19,21-22H,4,14-16H2,1-3H3/b11-8+/t18-,19-,21-,22+/m0/s1
InChIKeyCCSYWAJPQQIROY-QMKBEHIVSA-N
XLogP5.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.99
LogP ≤ 55.33
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] 2-chloroacetate?
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] 2-chloroacetate (CID 10076230) 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] 2-chloroacetate.
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] 2-chloroacetate?
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] 2-chloroacetate is CCO[C@@H]1C=C[C@H](O[Si](C)(C)CBr)[C@@H]([C@H](/C=C/CSc2ccccc2)OC(=O)CCl)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] 2-chloroacetate?
The InChIKey is CCSYWAJPQQIROY-QMKBEHIVSA-N. The full InChI is InChI=1S/C22H30BrClO5SSi/c1-4-26-21-13-12-19(29-31(2,3)16-23)22(28-21)18(27-20(25)15-24)11-8-14-30-17-9-6-5-7-10-17/h5-13,18-19,21-22H,4,14-16H2,1-3H3/b11-8+/t18-,19-,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] 2-chloroacetate?
[(E,1S)-1-[(2R,3S,6S)-3-[bromomethyl(dimethyl)silyl]oxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-4-phenylsulfanylbut-2-enyl] 2-chloroacetate has a molecular weight of 549.99 g/mol, XLogP of 5.33, 12 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] 2-chloroacetate is sourced from PubChem (CID 10076230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).