tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane

C27H39NO6SSi — CID 10885977

IUPACtert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane
SMILESCO[C@H]1O[C@H]([C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NO6SSi/c1-19-13-15-21(16-14-19)35(29,30)28-17-22(28)23-24(32-18-20-11-9-8-10-12-20)25(26(31-5)33-23)34-36(6,7)27(2,3)4/h8-16,22-26H,17-18H2,1-7H3/t22-,23+,24-,25+,26-,28?/m0/s1
InChIKeyGBXSAKGMPJWXFQ-ZSPPAUBFSA-N
MW533.76 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane (PubChem CID 10885977) has the molecular formula C27H39NO6SSi and a molecular weight of 533.76 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane
PubChem CID10885977
Molecular FormulaC27H39NO6SSi
Molecular Weight533.76 g/mol
Exact Mass533.23
IUPAC Nametert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane
SMILESCO[C@H]1O[C@H]([C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NO6SSi/c1-19-13-15-21(16-14-19)35(29,30)28-17-22(28)23-24(32-18-20-11-9-8-10-12-20)25(26(31-5)33-23)34-36(6,7)27(2,3)4/h8-16,22-26H,17-18H2,1-7H3/t22-,23+,24-,25+,26-,28?/m0/s1
InChIKeyGBXSAKGMPJWXFQ-ZSPPAUBFSA-N
XLogP4.72
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane (CID 10885977) is tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane is CO[C@H]1O[C@H]([C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane?
The InChIKey is GBXSAKGMPJWXFQ-ZSPPAUBFSA-N. The full InChI is InChI=1S/C27H39NO6SSi/c1-19-13-15-21(16-14-19)35(29,30)28-17-22(28)23-24(32-18-20-11-9-8-10-12-20)25(26(31-5)33-23)34-36(6,7)27(2,3)4/h8-16,22-26H,17-18H2,1-7H3/t22-,23+,24-,25+,26-,28?/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane has a molecular weight of 533.76 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,4S,5R)-2-methoxy-5-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-4-phenylmethoxyoxolan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 10885977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).