[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane

C34H48O5SSi — CID 10438503

IUPAC[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
SMILESCOCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H48O5SSi/c1-28(33(38-27-37-6)29(2)24-26-40(35,36)30-18-10-7-11-19-30)17-16-25-39-41(34(3,4)5,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h7-15,18-23,28-29,33H,16-17,24-27H2,1-6H3/t28-,29+,33+/m1/s1
InChIKeyBFDRUULMMBVLGI-NCXRXOCASA-N
MW596.91 g/mol
LogP6.47
Rot. Bonds16

About [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane

[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane (PubChem CID 10438503) has the molecular formula C34H48O5SSi and a molecular weight of 596.91 g/mol. Its IUPAC name is [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
PubChem CID10438503
Molecular FormulaC34H48O5SSi
Molecular Weight596.91 g/mol
Exact Mass596.30
IUPAC Name[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
SMILESCOCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H48O5SSi/c1-28(33(38-27-37-6)29(2)24-26-40(35,36)30-18-10-7-11-19-30)17-16-25-39-41(34(3,4)5,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h7-15,18-23,28-29,33H,16-17,24-27H2,1-6H3/t28-,29+,33+/m1/s1
InChIKeyBFDRUULMMBVLGI-NCXRXOCASA-N
XLogP6.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 56.47
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
2-[(2S,3S,4R,5S)-3-(benzenesulfonylmethyl)-5-(iodomethyl)-4-methoxyoxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844184
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
CID 134847182
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134936858

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane (CID 10438503) is [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane is COCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane?
The InChIKey is BFDRUULMMBVLGI-NCXRXOCASA-N. The full InChI is InChI=1S/C34H48O5SSi/c1-28(33(38-27-37-6)29(2)24-26-40(35,36)30-18-10-7-11-19-30)17-16-25-39-41(34(3,4)5,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h7-15,18-23,28-29,33H,16-17,24-27H2,1-6H3/t28-,29+,33+/m1/s1.
What are the key properties of [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane?
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane has a molecular weight of 596.91 g/mol, XLogP of 6.47, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 10438503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).