[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane

C40H52O2S2Si2 — CID 123967972

IUPAC[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
SMILESCSC1(SC)C[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2/c1-38(2,3)36(41-45(30-21-13-9-14-22-30)31-23-15-10-16-24-31)34-29-40(43-7,44-8)35(34)37(39(4,5)6)42-46(32-25-17-11-18-26-32)33-27-19-12-20-28-33/h9-28,34-37,45-46H,29H2,1-8H3/t34-,35-,36?,37?/m1/s1
InChIKeyAKVKDKLUIQZLNT-WTNXRRHYSA-N
MW685.16 g/mol
LogP6.98
Rot. Bonds12

About [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane

[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane (PubChem CID 123967972) has the molecular formula C40H52O2S2Si2 and a molecular weight of 685.16 g/mol. Its IUPAC name is [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane.

Molecular Properties

Compound Name[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
PubChem CID123967972
Molecular FormulaC40H52O2S2Si2
Molecular Weight685.16 g/mol
Exact Mass684.29
IUPAC Name[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane
SMILESCSC1(SC)C[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H52O2S2Si2/c1-38(2,3)36(41-45(30-21-13-9-14-22-30)31-23-15-10-16-24-31)34-29-40(43-7,44-8)35(34)37(39(4,5)6)42-46(32-25-17-11-18-26-32)33-27-19-12-20-28-33/h9-28,34-37,45-46H,29H2,1-8H3/t34-,35-,36?,37?/m1/s1
InChIKeyAKVKDKLUIQZLNT-WTNXRRHYSA-N
XLogP6.98
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 ≤ 56.98
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 [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane?
The IUPAC name of [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane (CID 123967972) is [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane.
What is the SMILES notation for [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane?
The canonical SMILES for [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane is CSC1(SC)C[C@@H](C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)[C@@H]1C(O[SiH](c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane?
The InChIKey is AKVKDKLUIQZLNT-WTNXRRHYSA-N. The full InChI is InChI=1S/C40H52O2S2Si2/c1-38(2,3)36(41-45(30-21-13-9-14-22-30)31-23-15-10-16-24-31)34-29-40(43-7,44-8)35(34)37(39(4,5)6)42-46(32-25-17-11-18-26-32)33-27-19-12-20-28-33/h9-28,34-37,45-46H,29H2,1-8H3/t34-,35-,36?,37?/m1/s1.
What are the key properties of [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane?
[1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane has a molecular weight of 685.16 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2R)-2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-3,3-bis(methylsulfanyl)cyclobutyl]-2,2-dimethylpropoxy]-diphenylsilane is sourced from PubChem (CID 123967972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).