[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate

C19H30O5SSi — CID 11177000

IUPAC[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1CO[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C19H30O5SSi/c1-5-26(6-2,7-3)24-16-13-22-19(18(17(16)21)23-14(4)20)25-15-11-9-8-10-12-15/h8-12,16-19,21H,5-7,13H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyXKDYOHHUPDLABI-OKYOBFRVSA-N
MW398.60 g/mol
LogP3.82
Rot. Bonds8

About [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate

[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate (PubChem CID 11177000) has the molecular formula C19H30O5SSi and a molecular weight of 398.60 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate
PubChem CID11177000
Molecular FormulaC19H30O5SSi
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Name[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1CO[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C19H30O5SSi/c1-5-26(6-2,7-3)24-16-13-22-19(18(17(16)21)23-14(4)20)25-15-11-9-8-10-12-15/h8-12,16-19,21H,5-7,13H2,1-4H3/t16-,17-,18+,19-/m0/s1
InChIKeyXKDYOHHUPDLABI-OKYOBFRVSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate (CID 11177000) is [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate is CC[Si](CC)(CC)O[C@H]1CO[C@@H](Sc2ccccc2)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate?
The InChIKey is XKDYOHHUPDLABI-OKYOBFRVSA-N. The full InChI is InChI=1S/C19H30O5SSi/c1-5-26(6-2,7-3)24-16-13-22-19(18(17(16)21)23-14(4)20)25-15-11-9-8-10-12-15/h8-12,16-19,21H,5-7,13H2,1-4H3/t16-,17-,18+,19-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate?
[(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate has a molecular weight of 398.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4-hydroxy-2-phenylsulfanyl-5-triethylsilyloxyoxan-3-yl] acetate is sourced from PubChem (CID 11177000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).