tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane

C21H39IO3Si — CID 10696523

IUPACtert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
SMILESCCCC[C@]1([C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)CCC2(CCCCO2)O1
InChIInChI=1S/C21H39IO3Si/c1-7-8-12-20(14-15-21(25-20)13-9-10-17-23-21)18(11-16-22)24-26(5,6)19(2,3)4/h11,16,18H,7-10,12-15,17H2,1-6H3/b16-11+/t18-,20-,21?/m1/s1
InChIKeyPTMXAZXXBBSPCV-DHELOZHFSA-N
MW494.53 g/mol
LogP6.96
Rot. Bonds7

About tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane

tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane (PubChem CID 10696523) has the molecular formula C21H39IO3Si and a molecular weight of 494.53 g/mol. Its IUPAC name is tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
PubChem CID10696523
Molecular FormulaC21H39IO3Si
Molecular Weight494.53 g/mol
Exact Mass494.17
IUPAC Nametert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
SMILESCCCC[C@]1([C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)CCC2(CCCCO2)O1
InChIInChI=1S/C21H39IO3Si/c1-7-8-12-20(14-15-21(25-20)13-9-10-17-23-21)18(11-16-22)24-26(5,6)19(2,3)4/h11,16,18H,7-10,12-15,17H2,1-6H3/b16-11+/t18-,20-,21?/m1/s1
InChIKeyPTMXAZXXBBSPCV-DHELOZHFSA-N
XLogP6.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[(3R)-3-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-2,2,4-trimethyl-3-methylideneoxasilolane
CID 134846315
triethyl-[[(4R,6R,8R,10S,13R)-4-(iodomethyl)-13-methyl-10-(2-triethylsilyloxybut-3-enyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
CID 134878040
tert-butyl-[(2S)-1-[(2R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]hept-6-en-2-yl]oxy-dimethylsilane
CID 134940113
tert-butyl-[[(4S,6R,8S,10R,13S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-10-prop-2-enyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]-dimethylsilane
CID 135053802
t-Butyl ((r)-2-((r)-2,2-dimethyl-1,3-dioxolan-4-yl)-1-((2r,4r,5r)-5-((z)-3-iodoallyl)-4-methyltetrahydrofuran-2-yl)ethoxy)dimethylsilane
CID 137350359
(4S,5S)-5-[(3R)-3-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-2,2,4-trimethyl-3-methylideneoxasilolane
CID 10528060
tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-tributylstannylprop-2-enoxy]-dimethylsilane
CID 10675826
tert-butyl-dimethyl-[(4S,5S)-5-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-1-en-4-yl]oxysilane
CID 10947446
tert-butyl-[(2S)-1-[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethenyl-2-methoxy-6-prop-2-enyloxan-2-yl]-5-iodopentan-2-yl]oxy-dimethylsilane
CID 11456434
tert-butyl-[(2S)-1-[(2S,5R,7R,8R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-methyl-1,6-dioxaspiro[4.5]decan-2-yl]hept-6-en-2-yl]oxy-dimethylsilane
CID 16119970
triethyl-[[(4R,6R,8R,10S,13R)-10-(5-iodo-2-methylidenepentyl)-13-methyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-yl]oxy]silane
CID 24850935
triethyl-[5-[(2S,3R,6S)-6-(5-iodo-2-methylidenepentyl)-2-methoxy-3-methyl-3-trimethylsilyloxyoxan-2-yl]pent-1-en-3-yloxy]silane
CID 57327492

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane (CID 10696523) is tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane is CCCC[C@]1([C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)CCC2(CCCCO2)O1.
What is the InChIKey of tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The InChIKey is PTMXAZXXBBSPCV-DHELOZHFSA-N. The full InChI is InChI=1S/C21H39IO3Si/c1-7-8-12-20(14-15-21(25-20)13-9-10-17-23-21)18(11-16-22)24-26(5,6)19(2,3)4/h11,16,18H,7-10,12-15,17H2,1-6H3/b16-11+/t18-,20-,21?/m1/s1.
What are the key properties of tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane has a molecular weight of 494.53 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,1R)-1-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane is sourced from PubChem (CID 10696523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).