[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane

C38H76O8SSi4 — CID 11051071

IUPAC[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane
SMILESCOC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=C\S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O8SSi4/c1-35(2,3)48(15,16)43-30(28-47(39,40)29-26-24-23-25-27-29)31(44-49(17,18)36(4,5)6)32(45-50(19,20)37(7,8)9)33(34(41-13)42-14)46-51(21,22)38(10,11)12/h23-28,31-34H,1-22H3/b30-28+/t31-,32-,33-/m0/s1
InChIKeyYLZNNIDRJHQPJL-YYZXDOPVSA-N
MW805.43 g/mol
LogP11.11
Rot. Bonds16

About [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane

[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane (PubChem CID 11051071) has the molecular formula C38H76O8SSi4 and a molecular weight of 805.43 g/mol. Its IUPAC name is [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane
PubChem CID11051071
Molecular FormulaC38H76O8SSi4
Molecular Weight805.43 g/mol
Exact Mass804.43
IUPAC Name[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane
SMILESCOC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=C\S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H76O8SSi4/c1-35(2,3)48(15,16)43-30(28-47(39,40)29-26-24-23-25-27-29)31(44-49(17,18)36(4,5)6)32(45-50(19,20)37(7,8)9)33(34(41-13)42-14)46-51(21,22)38(10,11)12/h23-28,31-34H,1-22H3/b30-28+/t31-,32-,33-/m0/s1
InChIKeyYLZNNIDRJHQPJL-YYZXDOPVSA-N
XLogP11.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.43
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane (CID 11051071) is [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane is COC(OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(=C\S(=O)(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane?
The InChIKey is YLZNNIDRJHQPJL-YYZXDOPVSA-N. The full InChI is InChI=1S/C38H76O8SSi4/c1-35(2,3)48(15,16)43-30(28-47(39,40)29-26-24-23-25-27-29)31(44-49(17,18)36(4,5)6)32(45-50(19,20)37(7,8)9)33(34(41-13)42-14)46-51(21,22)38(10,11)12/h23-28,31-34H,1-22H3/b30-28+/t31-,32-,33-/m0/s1.
What are the key properties of [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane?
[(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane has a molecular weight of 805.43 g/mol, XLogP of 11.11, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-1-[(E)-2-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethoxybutoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11051071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).