tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol

C48H68O4S4Si2 — CID 160586441

IUPACtert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol
SMILESCSC1(SC)C[C@H](CO)[C@H]1CO.CSC1(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.C8H16O2S2/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;1-11-8(12-2)3-6(4-9)7(8)5-10/h9-28,32,37H,29-31H2,1-8H3;6-7,9-10H,3-5H2,1-2H3/t32-,37-;6-,7-/m11/s1
InChIKeyRCLLGAPVOQKUQJ-GYOBSSQWSA-N
MW893.51 g/mol
LogP9.23
Rot. Bonds16

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

tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol (PubChem CID 160586441) has the molecular formula C48H68O4S4Si2 and a molecular weight of 893.51 g/mol. Its IUPAC name is tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol.

Molecular Properties

Compound Nametert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol
PubChem CID160586441
Molecular FormulaC48H68O4S4Si2
Molecular Weight893.51 g/mol
Exact Mass892.35
IUPAC Nametert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol
SMILESCSC1(SC)C[C@H](CO)[C@H]1CO.CSC1(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.C8H16O2S2/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;1-11-8(12-2)3-6(4-9)7(8)5-10/h9-28,32,37H,29-31H2,1-8H3;6-7,9-10H,3-5H2,1-2H3/t32-,37-;6-,7-/m11/s1
InChIKeyRCLLGAPVOQKUQJ-GYOBSSQWSA-N
XLogP9.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
CID 58682742
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethoxycyclobutyl]methoxy]-diphenylsilane
CID 158489976
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
[(3R,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-oxazolidin-3-yl]methanol
CID 132942450
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
(1S,2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,2-diphenylethenyl)cyclobutan-1-ol
CID 10369362
3-[[tert-butyl(diphenyl)silyl]oxymethyl]thian-4-ol
CID 122207177
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol?
The IUPAC name of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol (CID 160586441) is tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol.
What is the SMILES notation for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol?
The canonical SMILES for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol is CSC1(SC)C[C@H](CO)[C@H]1CO.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-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol?
The InChIKey is RCLLGAPVOQKUQJ-GYOBSSQWSA-N. The full InChI is InChI=1S/C40H52O2S2Si2.C8H16O2S2/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;1-11-8(12-2)3-6(4-9)7(8)5-10/h9-28,32,37H,29-31H2,1-8H3;6-7,9-10H,3-5H2,1-2H3/t32-,37-;6-,7-/m11/s1.
What are the key properties of tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol?
tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol has a molecular weight of 893.51 g/mol, XLogP of 9.23, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(methylsulfanyl)cyclobutyl]methoxy]-diphenylsilane;[(1S,2S)-2-(hydroxymethyl)-3,3-bis(methylsulfanyl)cyclobutyl]methanol is sourced from PubChem (CID 160586441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).