2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde

C22H36O5SSi — CID 11476200

IUPAC2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1C[C@@H](CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H36O5SSi/c1-17(16-28(24,25)19-10-8-7-9-11-19)20-14-18(12-13-23)15-21(26-20)27-29(5,6)22(2,3)4/h7-11,13,17-18,20-21H,12,14-16H2,1-6H3/t17-,18-,20-,21-/m1/s1
InChIKeyCOOXFKWABWKDFK-VURPSTOHSA-N
MW440.68 g/mol
LogP4.83
Rot. Bonds8

About 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde

2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde (PubChem CID 11476200) has the molecular formula C22H36O5SSi and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde
PubChem CID11476200
Molecular FormulaC22H36O5SSi
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1C[C@@H](CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H36O5SSi/c1-17(16-28(24,25)19-10-8-7-9-11-19)20-14-18(12-13-23)15-21(26-20)27-29(5,6)22(2,3)4/h7-11,13,17-18,20-21H,12,14-16H2,1-6H3/t17-,18-,20-,21-/m1/s1
InChIKeyCOOXFKWABWKDFK-VURPSTOHSA-N
XLogP4.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((2S,3S,4R,5R)-5-((S)-2,3-Bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)acetaldehyde
CID 58991050
(2S,3R,4S,10R,11S,14S)-1-(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-one
CID 11146868
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
CID 134878945
2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 58991089
2-[3-(Benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 72483189
2-[(3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 88913803
2-[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 173576085
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 173648327
2-[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 173763756
2-[(2S,4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 173771339

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde (CID 11476200) is 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1C[C@@H](CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde?
The InChIKey is COOXFKWABWKDFK-VURPSTOHSA-N. The full InChI is InChI=1S/C22H36O5SSi/c1-17(16-28(24,25)19-10-8-7-9-11-19)20-14-18(12-13-23)15-21(26-20)27-29(5,6)22(2,3)4/h7-11,13,17-18,20-21H,12,14-16H2,1-6H3/t17-,18-,20-,21-/m1/s1.
What are the key properties of 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde?
2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde has a molecular weight of 440.68 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,6R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]acetaldehyde is sourced from PubChem (CID 11476200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).