tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane

C50H62O5SSi2 — CID 10079186

IUPACtert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@H]2CC3COC2(CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC3)cc1
InChIInChI=1S/C50H62O5SSi2/c1-39-28-30-42(31-29-39)56(51)47-34-41-35-52-50(47,53-36-41)33-32-40(37-54-57(48(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(49(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-31,40-41,47H,32-38H2,1-7H3/t41?,47-,50?,56-/m0/s1
InChIKeyBRYKZQIXMPFIPT-SAJIRWLHSA-N
MW831.28 g/mol
LogP8.78
Rot. Bonds15

About tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane

tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane (PubChem CID 10079186) has the molecular formula C50H62O5SSi2 and a molecular weight of 831.28 g/mol. Its IUPAC name is tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
PubChem CID10079186
Molecular FormulaC50H62O5SSi2
Molecular Weight831.28 g/mol
Exact Mass830.39
IUPAC Nametert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
SMILESCc1ccc([S@](=O)[C@H]2CC3COC2(CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC3)cc1
InChIInChI=1S/C50H62O5SSi2/c1-39-28-30-42(31-29-39)56(51)47-34-41-35-52-50(47,53-36-41)33-32-40(37-54-57(48(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(49(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-31,40-41,47H,32-38H2,1-7H3/t41?,47-,50?,56-/m0/s1
InChIKeyBRYKZQIXMPFIPT-SAJIRWLHSA-N
XLogP8.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
[(3S,5R,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-bis(methoxymethoxy)-1-phenyl-1-phenylsulfanylnonan-3-yl] acetate
CID 9987601
7-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(2,2-dimethyl-1,3-dioxan-5-yl)-2-[(R)-(4-methylphenyl)sulfinyl]heptan-3-one
CID 10033652
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7R)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane
CID 10056299
6-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(R)-(4-methylphenyl)sulfinyl]hexan-2-ol
CID 10395369

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane (CID 10079186) is tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane is Cc1ccc([S@](=O)[C@H]2CC3COC2(CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC3)cc1.
What is the InChIKey of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane?
The InChIKey is BRYKZQIXMPFIPT-SAJIRWLHSA-N. The full InChI is InChI=1S/C50H62O5SSi2/c1-39-28-30-42(31-29-39)56(51)47-34-41-35-52-50(47,53-36-41)33-32-40(37-54-57(48(2,3)4,43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-55-58(49(5,6)7,45-24-16-10-17-25-45)46-26-18-11-19-27-46/h8-31,40-41,47H,32-38H2,1-7H3/t41?,47-,50?,56-/m0/s1.
What are the key properties of tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane?
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane has a molecular weight of 831.28 g/mol, XLogP of 8.78, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(7S)-7-[(R)-(4-methylphenyl)sulfinyl]-2,6-dioxabicyclo[2.2.2]octan-1-yl]butoxy]-diphenylsilane is sourced from PubChem (CID 10079186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).