[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane

C27H50O5SSi — CID 10346413

IUPAC[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane
SMILESCOCO[C@H](CCCCCCCCCS(=O)(=O)c1ccccc1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5SSi/c1-27(2,3)34(5,6)32-22-17-19-25(31-24-30-4)18-13-10-8-7-9-11-16-23-33(28,29)26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1
InChIKeyOYYLVGXYJBLKQZ-RUZDIDTESA-N
MW514.85 g/mol
LogP7.37
Rot. Bonds19

About [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane

[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane (PubChem CID 10346413) has the molecular formula C27H50O5SSi and a molecular weight of 514.85 g/mol. Its IUPAC name is [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane
PubChem CID10346413
Molecular FormulaC27H50O5SSi
Molecular Weight514.85 g/mol
Exact Mass514.31
IUPAC Name[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane
SMILESCOCO[C@H](CCCCCCCCCS(=O)(=O)c1ccccc1)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O5SSi/c1-27(2,3)34(5,6)32-22-17-19-25(31-24-30-4)18-13-10-8-7-9-11-16-23-33(28,29)26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1
InChIKeyOYYLVGXYJBLKQZ-RUZDIDTESA-N
XLogP7.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 57.37
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

[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
4-[(E)-2-(benzenesulfonyl)ethenoxy]pentoxy-tert-butyl-dimethylsilane
CID 10762622
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(4R,7E)-9-(benzenesulfonyl)-7-methylnona-1,7-dien-4-yl]oxy-tert-butyl-dimethylsilane
CID 11069577
[(2R,3R)-1-[(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-3,4-dihydro-2H-pyran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11227178
6-(Benzenesulfonyl)hexan-2-yloxy-tri(propan-2-yl)silane
CID 72747865
[(2R)-6-(benzenesulfonyl)hexan-2-yl]oxy-tert-butyl-dimethylsilane
CID 101161742
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493
[(2S,3S)-5-(benzenesulfonyl)-2-(methoxymethoxy)-3-methylpentoxy]-tert-butyl-dimethylsilane
CID 134878980
TBDMS(-3)[Et(-4)][TBDMS(-6)]2-deoxy-D-araHex(b)-Bes
CID 134882863
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex-Bes
CID 134882885

Frequently Asked Questions

What is the IUPAC name of [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane (CID 10346413) is [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane is COCO[C@H](CCCCCCCCCS(=O)(=O)c1ccccc1)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane?
The InChIKey is OYYLVGXYJBLKQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H50O5SSi/c1-27(2,3)34(5,6)32-22-17-19-25(31-24-30-4)18-13-10-8-7-9-11-16-23-33(28,29)26-20-14-12-15-21-26/h12,14-15,20-21,25H,7-11,13,16-19,22-24H2,1-6H3/t25-/m1/s1.
What are the key properties of [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane?
[(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane has a molecular weight of 514.85 g/mol, XLogP of 7.37, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-13-(benzenesulfonyl)-4-(methoxymethoxy)tridecoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 10346413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).