tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane

C32H42O2SSi — CID 134969240

IUPACtert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)[C@@H](Sc2ccccc2)O1
InChIInChI=1S/C32H42O2SSi/c1-6-26(30-23-22-25(2)31(34-30)35-27-16-10-7-11-17-27)24-33-36(32(3,4)5,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,25-26,30-31H,6,22-24H2,1-5H3/t25-,26-,30+,31+/m0/s1
InChIKeyLZVAFTDZMQWMGY-GLKSXAEWSA-N
MW518.84 g/mol
LogP7.52
Rot. Bonds9

About tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane

tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane (PubChem CID 134969240) has the molecular formula C32H42O2SSi and a molecular weight of 518.84 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
PubChem CID134969240
Molecular FormulaC32H42O2SSi
Molecular Weight518.84 g/mol
Exact Mass518.27
IUPAC Nametert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)[C@@H](Sc2ccccc2)O1
InChIInChI=1S/C32H42O2SSi/c1-6-26(30-23-22-25(2)31(34-30)35-27-16-10-7-11-17-27)24-33-36(32(3,4)5,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,25-26,30-31H,6,22-24H2,1-5H3/t25-,26-,30+,31+/m0/s1
InChIKeyLZVAFTDZMQWMGY-GLKSXAEWSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane (CID 134969240) is tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane is CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)[C@@H](Sc2ccccc2)O1.
What is the InChIKey of tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane?
The InChIKey is LZVAFTDZMQWMGY-GLKSXAEWSA-N. The full InChI is InChI=1S/C32H42O2SSi/c1-6-26(30-23-22-25(2)31(34-30)35-27-16-10-7-11-17-27)24-33-36(32(3,4)5,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,25-26,30-31H,6,22-24H2,1-5H3/t25-,26-,30+,31+/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane?
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane has a molecular weight of 518.84 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane is sourced from PubChem (CID 134969240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).