tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane

C30H36O3SSi — CID 24769865

IUPACtert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H36O3SSi/c1-24-17-19-25(20-18-24)34(31)29-16-11-22-32-28(29)21-23-33-35(30(2,3)4,26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-20,28-29H,21-23H2,1-4H3/t28-,29+,34-/m0/s1
InChIKeyJRNWPDVFZVNHND-ZZMKVXQQSA-N
MW504.77 g/mol
LogP5.39
Rot. Bonds8

About tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane (PubChem CID 24769865) has the molecular formula C30H36O3SSi and a molecular weight of 504.77 g/mol. Its IUPAC name is tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane
PubChem CID24769865
Molecular FormulaC30H36O3SSi
Molecular Weight504.77 g/mol
Exact Mass504.22
IUPAC Nametert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H36O3SSi/c1-24-17-19-25(20-18-24)34(31)29-16-11-22-32-28(29)21-23-33-35(30(2,3)4,26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-20,28-29H,21-23H2,1-4H3/t28-,29+,34-/m0/s1
InChIKeyJRNWPDVFZVNHND-ZZMKVXQQSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2R,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 10863309
tert-butyl-[2-[(2R,3S)-3-methoxy-2,3,4,7-tetrahydrooxepin-2-yl]ethoxy]-diphenylsilane
CID 146164183
(NZ,R)-N-[[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylbenzenesulfinamide
CID 23281339
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101438231
1-[(2S,3R,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4-dihydroxyoxan-2-yl]propan-2-one
CID 12041081
(3S,4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
CID 25032960
tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
(Z,2R)-5-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 100945072
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane (CID 24769865) is tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane is Cc1ccc([S@](=O)[C@@H]2C=CCO[C@H]2CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane?
The InChIKey is JRNWPDVFZVNHND-ZZMKVXQQSA-N. The full InChI is InChI=1S/C30H36O3SSi/c1-24-17-19-25(20-18-24)34(31)29-16-11-22-32-28(29)21-23-33-35(30(2,3)4,26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-20,28-29H,21-23H2,1-4H3/t28-,29+,34-/m0/s1.
What are the key properties of tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane has a molecular weight of 504.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 24769865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).