[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane

C29H44O5SSi — CID 10951578

IUPAC[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(S(=O)(=O)c2ccccc2)O[C@@H]1CCCCOCc1ccccc1
InChIInChI=1S/C29H44O5SSi/c1-23-26(19-13-14-20-32-22-24-15-9-7-10-16-24)33-28(35(30,31)25-17-11-8-12-18-25)21-27(23)34-36(5,6)29(2,3)4/h7-12,15-18,23,26-28H,13-14,19-22H2,1-6H3/t23-,26+,27-,28?/m0/s1
InChIKeyZWUXHNIRJNFOPE-YNFGBMAPSA-N
MW532.82 g/mol
LogP6.99
Rot. Bonds11

About [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane

[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10951578) has the molecular formula C29H44O5SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10951578
Molecular FormulaC29H44O5SSi
Molecular Weight532.82 g/mol
Exact Mass532.27
IUPAC Name[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(S(=O)(=O)c2ccccc2)O[C@@H]1CCCCOCc1ccccc1
InChIInChI=1S/C29H44O5SSi/c1-23-26(19-13-14-20-32-22-24-15-9-7-10-16-24)33-28(35(30,31)25-17-11-8-12-18-25)21-27(23)34-36(5,6)29(2,3)4/h7-12,15-18,23,26-28H,13-14,19-22H2,1-6H3/t23-,26+,27-,28?/m0/s1
InChIKeyZWUXHNIRJNFOPE-YNFGBMAPSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 10951578) is [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(S(=O)(=O)c2ccccc2)O[C@@H]1CCCCOCc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ZWUXHNIRJNFOPE-YNFGBMAPSA-N. The full InChI is InChI=1S/C29H44O5SSi/c1-23-26(19-13-14-20-32-22-24-15-9-7-10-16-24)33-28(35(30,31)25-17-11-8-12-18-25)21-27(23)34-36(5,6)29(2,3)4/h7-12,15-18,23,26-28H,13-14,19-22H2,1-6H3/t23-,26+,27-,28?/m0/s1.
What are the key properties of [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 532.82 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10951578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).