tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane

C25H54O4S2Si2 — CID 101222017

IUPACtert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESCCSC(SCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O4S2Si2/c1-16-30-22(31-17-2)21(29-33(14,15)24(7,8)9)20-19(26-25(10,11)27-20)18(3)28-32(12,13)23(4,5)6/h18-22H,16-17H2,1-15H3/t18-,19-,20+,21+/m0/s1
InChIKeyHYYMUBPQADVYIX-UWHLTILDSA-N
MW539.01 g/mol
LogP8.14
Rot. Bonds11

About tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane

tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (PubChem CID 101222017) has the molecular formula C25H54O4S2Si2 and a molecular weight of 539.01 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
PubChem CID101222017
Molecular FormulaC25H54O4S2Si2
Molecular Weight539.01 g/mol
Exact Mass538.30
IUPAC Nametert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESCCSC(SCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O4S2Si2/c1-16-30-22(31-17-2)21(29-33(14,15)24(7,8)9)20-19(26-25(10,11)27-20)18(3)28-32(12,13)23(4,5)6/h18-22H,16-17H2,1-15H3/t18-,19-,20+,21+/m0/s1
InChIKeyHYYMUBPQADVYIX-UWHLTILDSA-N
XLogP8.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (CID 101222017) is tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is CCSC(SCC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is HYYMUBPQADVYIX-UWHLTILDSA-N. The full InChI is InChI=1S/C25H54O4S2Si2/c1-16-30-22(31-17-2)21(29-33(14,15)24(7,8)9)20-19(26-25(10,11)27-20)18(3)28-32(12,13)23(4,5)6/h18-22H,16-17H2,1-15H3/t18-,19-,20+,21+/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 539.01 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 101222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).