tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane

C31H40O2SSi — CID 100947757

IUPACtert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane
SMILESC[C@H]1C[C@@H](Sc2ccccc2)[C@](C)(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H40O2SSi/c1-25-24-29(34-26-16-9-6-10-17-26)31(5,33-25)22-15-23-32-35(30(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,25,29H,15,22-24H2,1-5H3/t25-,29+,31-/m0/s1
InChIKeyUMXLVDSHUGRDAH-MFCLUPKDSA-N
MW504.81 g/mol
LogP7.07
Rot. Bonds9

About tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane (PubChem CID 100947757) has the molecular formula C31H40O2SSi and a molecular weight of 504.81 g/mol. Its IUPAC name is tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane
PubChem CID100947757
Molecular FormulaC31H40O2SSi
Molecular Weight504.81 g/mol
Exact Mass504.25
IUPAC Nametert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane
SMILESC[C@H]1C[C@@H](Sc2ccccc2)[C@](C)(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C31H40O2SSi/c1-25-24-29(34-26-16-9-6-10-17-26)31(5,33-25)22-15-23-32-35(30(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,25,29H,15,22-24H2,1-5H3/t25-,29+,31-/m0/s1
InChIKeyUMXLVDSHUGRDAH-MFCLUPKDSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluoro-5-tetradecylnonadec-1-en-2-yl)oxyethoxy]-diphenylsilane
CID 102075531
CID 57693497
CID 57693497
Tert-butyl-(6-ethyl-4,5-dimethyl-2-phenylsulfanyloxan-3-yl)oxy-dimethylsilane
CID 68205861
Tert-butyl(4-[3-(cyclopentylthio)phenyl]butoxy}diphenylsilane
CID 69384064
Butyl-[4-(3-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
CID 69534869
tert-butyl-[[(2S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane
CID 70795385
Tert-butyl-[4-(2-cyclopentylsulfanylphenyl)butoxy]-diphenylsilane
CID 91510143
tert-butyl-diphenyl-[[(2S)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 139640160
tert-butyl-[[(2S,5S)-5-methyl-4-phenylsulfanyloxolan-2-yl]methyl]-diphenylsilane
CID 140536386

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane (CID 100947757) is tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane is C[C@H]1C[C@@H](Sc2ccccc2)[C@](C)(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane?
The InChIKey is UMXLVDSHUGRDAH-MFCLUPKDSA-N. The full InChI is InChI=1S/C31H40O2SSi/c1-25-24-29(34-26-16-9-6-10-17-26)31(5,33-25)22-15-23-32-35(30(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-14,16-21,25,29H,15,22-24H2,1-5H3/t25-,29+,31-/m0/s1.
What are the key properties of tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane has a molecular weight of 504.81 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyloxolan-2-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 100947757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).