tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane

C35H48O5SSi — CID 10746273

IUPACtert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCS(=O)(=O)c1ccc(C)cc1)[C@H]1CO1
InChIInChI=1S/C35H48O5SSi/c1-6-33(34-27-38-34)40-29(16-14-26-41(36,37)30-23-21-28(2)22-24-30)15-13-25-39-42(35(3,4)5,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-24,29,33-34H,6,13-16,25-27H2,1-5H3/t29-,33-,34+/m0/s1
InChIKeyVTABYMSTPFNRSM-AENMGCNNSA-N
MW608.92 g/mol
LogP6.47
Rot. Bonds16

About tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane

tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane (PubChem CID 10746273) has the molecular formula C35H48O5SSi and a molecular weight of 608.92 g/mol. Its IUPAC name is tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
PubChem CID10746273
Molecular FormulaC35H48O5SSi
Molecular Weight608.92 g/mol
Exact Mass608.30
IUPAC Nametert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCS(=O)(=O)c1ccc(C)cc1)[C@H]1CO1
InChIInChI=1S/C35H48O5SSi/c1-6-33(34-27-38-34)40-29(16-14-26-41(36,37)30-23-21-28(2)22-24-30)15-13-25-39-42(35(3,4)5,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-24,29,33-34H,6,13-16,25-27H2,1-5H3/t29-,33-,34+/m0/s1
InChIKeyVTABYMSTPFNRSM-AENMGCNNSA-N
XLogP6.47
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(2S,6S)-6-[(2R)-1-(benzenesulfonyl)butan-2-yl]oxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 101038654
[(2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-nitrooxypentan-2-yl] nitrate
CID 58812389
tert-butyl-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-4-ethylhex-5-enoxy]-diphenylsilane
CID 101428373
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016
(4S)-7-[tert-butyl(diphenyl)silyl]oxy-2-methylhept-1-en-4-ol
CID 11003481

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane (CID 10746273) is tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane is CC[C@H](O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCS(=O)(=O)c1ccc(C)cc1)[C@H]1CO1.
What is the InChIKey of tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane?
The InChIKey is VTABYMSTPFNRSM-AENMGCNNSA-N. The full InChI is InChI=1S/C35H48O5SSi/c1-6-33(34-27-38-34)40-29(16-14-26-41(36,37)30-23-21-28(2)22-24-30)15-13-25-39-42(35(3,4)5,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-24,29,33-34H,6,13-16,25-27H2,1-5H3/t29-,33-,34+/m0/s1.
What are the key properties of tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane?
tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane has a molecular weight of 608.92 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 tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane is sourced from PubChem (CID 10746273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).