lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane

C27H49LiO4SSi2 — CID 134856101

IUPAClithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(S([O-])(c2ccccc2)C(C)(C)C)OC[C@H]1O[Si](C)(C)C(C)(C)C.[Li+]
InChIInChI=1S/C27H50O4SSi2.Li/c1-25(2,3)32(28,21-17-15-14-16-18-21)24-19-22(30-33(10,11)26(4,5)6)23(20-29-24)31-34(12,13)27(7,8)9;/h14-19,22-23,28H,20H2,1-13H3;/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyJRQLIERXQIAVLU-OHIDFYLOSA-M
MW532.87 g/mol
LogP5.44
Rot. Bonds6

About lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane

lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (PubChem CID 134856101) has the molecular formula C27H49LiO4SSi2 and a molecular weight of 532.87 g/mol. Its IUPAC name is lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Namelithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
PubChem CID134856101
Molecular FormulaC27H49LiO4SSi2
Molecular Weight532.87 g/mol
Exact Mass532.31
IUPAC Namelithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(S([O-])(c2ccccc2)C(C)(C)C)OC[C@H]1O[Si](C)(C)C(C)(C)C.[Li+]
InChIInChI=1S/C27H50O4SSi2.Li/c1-25(2,3)32(28,21-17-15-14-16-18-21)24-19-22(30-33(10,11)26(4,5)6)23(20-29-24)31-34(12,13)27(7,8)9;/h14-19,22-23,28H,20H2,1-13H3;/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyJRQLIERXQIAVLU-OHIDFYLOSA-M
XLogP5.44
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The IUPAC name of lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane (CID 134856101) is lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane.
What is the SMILES notation for lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The canonical SMILES for lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(S([O-])(c2ccccc2)C(C)(C)C)OC[C@H]1O[Si](C)(C)C(C)(C)C.[Li+].
What is the InChIKey of lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
The InChIKey is JRQLIERXQIAVLU-OHIDFYLOSA-M. The full InChI is InChI=1S/C27H50O4SSi2.Li/c1-25(2,3)32(28,21-17-15-14-16-18-21)24-19-22(30-33(10,11)26(4,5)6)23(20-29-24)31-34(12,13)27(7,8)9;/h14-19,22-23,28H,20H2,1-13H3;/q;+1/p-1/t22-,23-;/m1./s1.
What are the key properties of lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane?
lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane has a molecular weight of 532.87 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl-[[(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(tert-butyl-oxido-phenyl-λ4-sulfanyl)-3,4-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane is sourced from PubChem (CID 134856101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).