[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C22H32O4SSi — CID 101038653

IUPAC[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC[Si](CC)(CC)/C(=C/[C@H]1O[C@H](COC(C)=O)CC=C1O)Sc1ccccc1
InChIInChI=1S/C22H32O4SSi/c1-5-28(6-2,7-3)22(27-19-11-9-8-10-12-19)15-21-20(24)14-13-18(26-21)16-25-17(4)23/h8-12,14-15,18,21,24H,5-7,13,16H2,1-4H3/b22-15+/t18-,21+/m0/s1
InChIKeyHBKCPMOPTLIFLV-NZLCHEFNSA-N
MW420.65 g/mol
LogP5.87
Rot. Bonds9

About [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101038653) has the molecular formula C22H32O4SSi and a molecular weight of 420.65 g/mol. Its IUPAC name is [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101038653
Molecular FormulaC22H32O4SSi
Molecular Weight420.65 g/mol
Exact Mass420.18
IUPAC Name[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC[Si](CC)(CC)/C(=C/[C@H]1O[C@H](COC(C)=O)CC=C1O)Sc1ccccc1
InChIInChI=1S/C22H32O4SSi/c1-5-28(6-2,7-3)22(27-19-11-9-8-10-12-19)15-21-20(24)14-13-18(26-21)16-25-17(4)23/h8-12,14-15,18,21,24H,5-7,13,16H2,1-4H3/b22-15+/t18-,21+/m0/s1
InChIKeyHBKCPMOPTLIFLV-NZLCHEFNSA-N
XLogP5.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-5-hydroxy-6-(2-phenylsulfanylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038651
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041
[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate
CID 6296253
[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate
CID 11350249

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101038653) is [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC[Si](CC)(CC)/C(=C/[C@H]1O[C@H](COC(C)=O)CC=C1O)Sc1ccccc1.
What is the InChIKey of [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is HBKCPMOPTLIFLV-NZLCHEFNSA-N. The full InChI is InChI=1S/C22H32O4SSi/c1-5-28(6-2,7-3)22(27-19-11-9-8-10-12-19)15-21-20(24)14-13-18(26-21)16-25-17(4)23/h8-12,14-15,18,21,24H,5-7,13,16H2,1-4H3/b22-15+/t18-,21+/m0/s1.
What are the key properties of [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 420.65 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-5-hydroxy-6-[(Z)-2-phenylsulfanyl-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101038653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).