tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane

C36H76O3S4Si3 — CID 71503867

IUPACtert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC2SCCCS2)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O3S4Si3/c1-17-29(28-37-44(11,12)33(2,3)4)31(39-46(15,16)35(8,9)10)27-36(42-24-25-43-36)21-18-20-30(26-32-40-22-19-23-41-32)38-45(13,14)34(5,6)7/h29-32H,17-28H2,1-16H3/t29-,30+,31-/m1/s1
InChIKeyCFJABXILZXSNOJ-MJSOWUPRSA-N
MW769.53 g/mol
LogP13.14
Rot. Bonds17

About tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane

tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane (PubChem CID 71503867) has the molecular formula C36H76O3S4Si3 and a molecular weight of 769.53 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane
PubChem CID71503867
Molecular FormulaC36H76O3S4Si3
Molecular Weight769.53 g/mol
Exact Mass768.40
IUPAC Nametert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane
SMILESCC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC2SCCCS2)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O3S4Si3/c1-17-29(28-37-44(11,12)33(2,3)4)31(39-46(15,16)35(8,9)10)27-36(42-24-25-43-36)21-18-20-30(26-32-40-22-19-23-41-32)38-45(13,14)34(5,6)7/h29-32H,17-28H2,1-16H3/t29-,30+,31-/m1/s1
InChIKeyCFJABXILZXSNOJ-MJSOWUPRSA-N
XLogP13.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.53
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane (CID 71503867) is tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane is CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC1(CCC[C@@H](CC2SCCCS2)O[Si](C)(C)C(C)(C)C)SCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane?
The InChIKey is CFJABXILZXSNOJ-MJSOWUPRSA-N. The full InChI is InChI=1S/C36H76O3S4Si3/c1-17-29(28-37-44(11,12)33(2,3)4)31(39-46(15,16)35(8,9)10)27-36(42-24-25-43-36)21-18-20-30(26-32-40-22-19-23-41-32)38-45(13,14)34(5,6)7/h29-32H,17-28H2,1-16H3/t29-,30+,31-/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane?
tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane has a molecular weight of 769.53 g/mol, XLogP of 13.14, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane is sourced from PubChem (CID 71503867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).