tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane

C19H29IO3Si — CID 50992961

IUPACtert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/I)[C@]1(C)COC(c2ccccc2)O1
InChIInChI=1S/C19H29IO3Si/c1-18(2,3)24(5,6)23-16(12-13-20)19(4)14-21-17(22-19)15-10-8-7-9-11-15/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17?,19+/m1/s1
InChIKeySGYCEMAFLUIGGJ-LOVLXKELSA-N
MW460.43 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane

tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane (PubChem CID 50992961) has the molecular formula C19H29IO3Si and a molecular weight of 460.43 g/mol. Its IUPAC name is tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane
PubChem CID50992961
Molecular FormulaC19H29IO3Si
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC Nametert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/I)[C@]1(C)COC(c2ccccc2)O1
InChIInChI=1S/C19H29IO3Si/c1-18(2,3)24(5,6)23-16(12-13-20)19(4)14-21-17(22-19)15-10-8-7-9-11-15/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17?,19+/m1/s1
InChIKeySGYCEMAFLUIGGJ-LOVLXKELSA-N
XLogP5.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.83
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

[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
CID 134933031
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
tert-butyl-dimethyl-[(1S)-1-[(1R,2S)-1-methyl-2-phenylcyclopropyl]propoxy]silane
CID 101214228
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(4R)-4-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 138969278
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
CID 171561790
tert-butyl-(1-cyclopentyl-3-iodoprop-2-enoxy)-dimethylsilane
CID 54075058
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11811871
tert-butyl-[(E)-1-[dimethyl(2-phenylpropan-2-yl)silyl]-2-methylbut-2-enoxy]-dimethylsilane
CID 102184857
5-nitro-5-(2-nitropropan-2-yl)-2-phenyl-1,3-dioxane
CID 13270952
[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
CID 24755714

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane (CID 50992961) is tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H](/C=C/I)[C@]1(C)COC(c2ccccc2)O1.
What is the InChIKey of tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane?
The InChIKey is SGYCEMAFLUIGGJ-LOVLXKELSA-N. The full InChI is InChI=1S/C19H29IO3Si/c1-18(2,3)24(5,6)23-16(12-13-20)19(4)14-21-17(22-19)15-10-8-7-9-11-15/h7-13,16-17H,14H2,1-6H3/b13-12+/t16-,17?,19+/m1/s1.
What are the key properties of tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane?
tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane has a molecular weight of 460.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane is sourced from PubChem (CID 50992961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).