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

C34H48O3SSi — CID 10460547

IUPACtert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
SMILESCOCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCSc1ccccc1
InChIInChI=1S/C34H48O3SSi/c1-28(33(36-27-35-6)29(2)24-26-38-30-18-10-7-11-19-30)17-16-25-37-39(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
InChIKeyVFUZLZFFGANCGA-NCXRXOCASA-N
MW564.91 g/mol
LogP7.79
Rot. Bonds16

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

tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane (PubChem CID 10460547) has the molecular formula C34H48O3SSi and a molecular weight of 564.91 g/mol. Its IUPAC name is tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
PubChem CID10460547
Molecular FormulaC34H48O3SSi
Molecular Weight564.91 g/mol
Exact Mass564.31
IUPAC Nametert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane
SMILESCOCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCSc1ccccc1
InChIInChI=1S/C34H48O3SSi/c1-28(33(36-27-35-6)29(2)24-26-38-30-18-10-7-11-19-30)17-16-25-37-39(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
InChIKeyVFUZLZFFGANCGA-NCXRXOCASA-N
XLogP7.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 57.79
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'}, {'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
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
[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
3-[(2S)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 134945306
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
3-[(2S,5R,7R)-2-[2-(benzenesulfinyl)ethoxy]-7-(methoxymethoxy)-5-(methoxymethoxymethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl]propoxy-tert-butyl-diphenylsilane
CID 135066935
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluoro-5-tetradecylnonadec-1-en-2-yl)oxyethoxy]-diphenylsilane
CID 102075531
tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane
CID 100947757
[(3S,5R,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 9987601
tert-butyl-[(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylsulfanylpentoxy]-diphenylsilane
CID 10255720
(3S,5S,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-ol
CID 10439732
tert-butyl-[(2R)-2-(methoxymethoxy)-7-phenylsulfanylheptoxy]-diphenylsilane
CID 10554039

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane (CID 10460547) is tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane is COCO[C@@H]([C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CCSc1ccccc1.
What is the InChIKey of tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane?
The InChIKey is VFUZLZFFGANCGA-NCXRXOCASA-N. The full InChI is InChI=1S/C34H48O3SSi/c1-28(33(36-27-35-6)29(2)24-26-38-30-18-10-7-11-19-30)17-16-25-37-39(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 tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane?
tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane has a molecular weight of 564.91 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4R,5S,6S)-5-(methoxymethoxy)-4,6-dimethyl-8-phenylsulfanyloctoxy]-diphenylsilane is sourced from PubChem (CID 10460547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).