[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol

C22H36O5SSi — CID 140807468

IUPAC[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CO)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1
InChIKeyPFIRJOKMDXTAKP-DOZCZLCLSA-N
MW440.68 g/mol
LogP4.40
Rot. Bonds9

About [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol

[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (PubChem CID 140807468) has the molecular formula C22H36O5SSi and a molecular weight of 440.68 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
PubChem CID140807468
Molecular FormulaC22H36O5SSi
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CO)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1
InChIKeyPFIRJOKMDXTAKP-DOZCZLCLSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The IUPAC name of [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (CID 140807468) is [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The canonical SMILES for [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol is CC[Si](CC)(CC)O[C@H]1[C@@H](C)[C@@H](CO)O[C@@H](/C=C/S(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The InChIKey is PFIRJOKMDXTAKP-DOZCZLCLSA-N. The full InChI is InChI=1S/C22H36O5SSi/c1-6-29(7-2,8-3)27-22-17(4)20(26-21(16-23)18(22)5)14-15-28(24,25)19-12-10-9-11-13-19/h9-15,17-18,20-23H,6-8,16H2,1-5H3/b15-14+/t17-,18+,20+,21-,22-/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
[(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol has a molecular weight of 440.68 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-6-[(E)-2-(benzenesulfonyl)ethenyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol is sourced from PubChem (CID 140807468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).