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

C22H38O5SSi — CID 140807464

IUPAC[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-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](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H38O5SSi/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/h9-13,17-18,20-23H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1
InChIKeyKQXPMUVQCSDRFF-OCFWJZSCSA-N
MW442.69 g/mol
LogP4.27
Rot. Bonds10

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

[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (PubChem CID 140807464) has the molecular formula C22H38O5SSi and a molecular weight of 442.69 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
PubChem CID140807464
Molecular FormulaC22H38O5SSi
Molecular Weight442.69 g/mol
Exact Mass442.22
IUPAC Name[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-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](CCS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C22H38O5SSi/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/h9-13,17-18,20-23H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1
InChIKeyKQXPMUVQCSDRFF-OCFWJZSCSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.69
LogP ≤ 54.27
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,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol (CID 140807464) is [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-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](CCS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
The InChIKey is KQXPMUVQCSDRFF-OCFWJZSCSA-N. The full InChI is InChI=1S/C22H38O5SSi/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/h9-13,17-18,20-23H,6-8,14-16H2,1-5H3/t17-,18+,20+,21-,22-/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol?
[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol has a molecular weight of 442.69 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol is sourced from PubChem (CID 140807464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).