tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane

C22H36O3S2Si — CID 101218636

IUPACtert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CCC1SCCCS1
InChIInChI=1S/C22H36O3S2Si/c1-22(2,3)28(4,5)25-19-16-23-21(17-10-7-6-8-11-17)24-18(19)12-13-20-26-14-9-15-27-20/h6-8,10-11,18-21H,9,12-16H2,1-5H3/t18-,19+,21+/m0/s1
InChIKeyPZXOSWNTXHPJCC-QKNQBKEWSA-N
MW440.75 g/mol
LogP6.47
Rot. Bonds6

About tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane

tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane (PubChem CID 101218636) has the molecular formula C22H36O3S2Si and a molecular weight of 440.75 g/mol. Its IUPAC name is tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane
PubChem CID101218636
Molecular FormulaC22H36O3S2Si
Molecular Weight440.75 g/mol
Exact Mass440.19
IUPAC Nametert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CCC1SCCCS1
InChIInChI=1S/C22H36O3S2Si/c1-22(2,3)28(4,5)25-19-16-23-21(17-10-7-6-8-11-17)24-18(19)12-13-20-26-14-9-15-27-20/h6-8,10-11,18-21H,9,12-16H2,1-5H3/t18-,19+,21+/m0/s1
InChIKeyPZXOSWNTXHPJCC-QKNQBKEWSA-N
XLogP6.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
(7R,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 58919192
(6S,8R,8aS)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59423654
(6S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70857242
(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71172779
2-[Bis(ethylsulfanyl)methyl]-4,9-diphenyl-3,5,8,10-tetraoxabicyclo[4.4.0]decane
CID 301050
(2R,3R,4S,5R,6S)-2-(1,3-dithian-2-ylmethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
CID 10390158
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane (CID 101218636) is tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1CCC1SCCCS1.
What is the InChIKey of tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane?
The InChIKey is PZXOSWNTXHPJCC-QKNQBKEWSA-N. The full InChI is InChI=1S/C22H36O3S2Si/c1-22(2,3)28(4,5)25-19-16-23-21(17-10-7-6-8-11-17)24-18(19)12-13-20-26-14-9-15-27-20/h6-8,10-11,18-21H,9,12-16H2,1-5H3/t18-,19+,21+/m0/s1.
What are the key properties of tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane?
tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane has a molecular weight of 440.75 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,4S,5R)-4-[2-(1,3-dithian-2-yl)ethyl]-2-phenyl-1,3-dioxan-5-yl]oxy]-dimethylsilane is sourced from PubChem (CID 101218636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).