tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane

C40H52O2S2Si2 — CID 14507376

IUPACtert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane
SMILESCSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m0/s1
InChIKeyHHRMXBXKPDKHTG-OCZFFWILSA-N
MW685.16 g/mol
LogP8.20
Rot. Bonds12

About tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane

tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane (PubChem CID 14507376) has the molecular formula C40H52O2S2Si2 and a molecular weight of 685.16 g/mol. Its IUPAC name is tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane
PubChem CID14507376
Molecular FormulaC40H52O2S2Si2
Molecular Weight685.16 g/mol
Exact Mass684.29
IUPAC Nametert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane
SMILESCSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m0/s1
InChIKeyHHRMXBXKPDKHTG-OCZFFWILSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane (CID 14507376) is tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane is CSC1(SC)C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane?
The InChIKey is HHRMXBXKPDKHTG-OCZFFWILSA-N. The full InChI is InChI=1S/C40H52O2S2Si2/c1-38(2,3)45(33-21-13-9-14-22-33,34-23-15-10-16-24-34)41-30-32-29-40(43-7,44-8)37(32)31-42-46(39(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,32,37H,29-31H2,1-8H3/t32-,37-/m0/s1.
What are the key properties of tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane has a molecular weight of 685.16 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane is sourced from PubChem (CID 14507376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).