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

C23H45NO4SSi2 — CID 134845885

IUPACtert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESC=C[C@H](N=C=S)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45NO4SSi2/c1-14-17(24-16-29)19-20(27-23(8,9)26-19)18(28-31(12,13)22(5,6)7)15-25-30(10,11)21(2,3)4/h14,17-20H,1,15H2,2-13H3/t17-,18+,19-,20+/m0/s1
InChIKeyKDORFNQOXUENOG-ZGXWSNOMSA-N
MW487.86 g/mol
LogP6.58
Rot. Bonds9

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

tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (PubChem CID 134845885) has the molecular formula C23H45NO4SSi2 and a molecular weight of 487.86 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
PubChem CID134845885
Molecular FormulaC23H45NO4SSi2
Molecular Weight487.86 g/mol
Exact Mass487.26
IUPAC Nametert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESC=C[C@H](N=C=S)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H45NO4SSi2/c1-14-17(24-16-29)19-20(27-23(8,9)26-19)18(28-31(12,13)22(5,6)7)15-25-30(10,11)21(2,3)4/h14,17-20H,1,15H2,2-13H3/t17-,18+,19-,20+/m0/s1
InChIKeyKDORFNQOXUENOG-ZGXWSNOMSA-N
XLogP6.58
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-dimethylsilane
CID 11442711
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10709515
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enoxy]-tert-butyl-dimethylsilane
CID 11211698
[(1R)-1-[(2R,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,6-dioxaspiro[4.4]nonan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-tert-butyl-dimethylsilane
CID 11365927
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol
CID 101154486
(Z)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10759008
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane
CID 85240498

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (CID 134845885) is tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is C=C[C@H](N=C=S)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is KDORFNQOXUENOG-ZGXWSNOMSA-N. The full InChI is InChI=1S/C23H45NO4SSi2/c1-14-17(24-16-29)19-20(27-23(8,9)26-19)18(28-31(12,13)22(5,6)7)15-25-30(10,11)21(2,3)4/h14,17-20H,1,15H2,2-13H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 487.86 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-1-isothiocyanatoprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 134845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).