[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane

C29H46O4SSi — CID 11027712

IUPAC[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
SMILESC[C@@H](CCC([C@@H](C)CCOCc1ccccc1)S(=O)(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O4SSi/c1-24(22-33-35(6,7)29(3,4)5)18-19-28(34(30,31)27-16-12-9-13-17-27)25(2)20-21-32-23-26-14-10-8-11-15-26/h8-17,24-25,28H,18-23H2,1-7H3/t24-,25-,28?/m0/s1
InChIKeyMSGPWPMDKHHCSY-AMWOSJAMSA-N
MW518.84 g/mol
LogP7.51
Rot. Bonds14

About [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane

[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane (PubChem CID 11027712) has the molecular formula C29H46O4SSi and a molecular weight of 518.84 g/mol. Its IUPAC name is [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
PubChem CID11027712
Molecular FormulaC29H46O4SSi
Molecular Weight518.84 g/mol
Exact Mass518.29
IUPAC Name[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane
SMILESC[C@@H](CCC([C@@H](C)CCOCc1ccccc1)S(=O)(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O4SSi/c1-24(22-33-35(6,7)29(3,4)5)18-19-28(34(30,31)27-16-12-9-13-17-27)25(2)20-21-32-23-26-14-10-8-11-15-26/h8-17,24-25,28H,18-23H2,1-7H3/t24-,25-,28?/m0/s1
InChIKeyMSGPWPMDKHHCSY-AMWOSJAMSA-N
XLogP7.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,4S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dimethyl-1-(2-phenylmethoxyethyl)pentoxy]-tri(propan-2-yl)silane
CID 101029089
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-triphenylphosphanium
CID 11410748
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
CID 134970527
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
CID 11114448
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane (CID 11027712) is [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane is C[C@@H](CCC([C@@H](C)CCOCc1ccccc1)S(=O)(=O)c1ccccc1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane?
The InChIKey is MSGPWPMDKHHCSY-AMWOSJAMSA-N. The full InChI is InChI=1S/C29H46O4SSi/c1-24(22-33-35(6,7)29(3,4)5)18-19-28(34(30,31)27-16-12-9-13-17-27)25(2)20-21-32-23-26-14-10-8-11-15-26/h8-17,24-25,28H,18-23H2,1-7H3/t24-,25-,28?/m0/s1.
What are the key properties of [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane?
[(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane has a molecular weight of 518.84 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-5-(benzenesulfonyl)-2,6-dimethyl-8-phenylmethoxyoctoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11027712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).