[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide

C36H50IO3PSi — CID 11170048

IUPAC[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide
SMILESC=C(CCC(C)C)COC(=O)[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.[I-]
InChIInChI=1S/C36H50O3PSi.HI/c1-29(2)24-25-30(3)28-38-35(37)34(39-41(7,8)36(4,5)6)26-27-40(31-18-12-9-13-19-31,32-20-14-10-15-21-32)33-22-16-11-17-23-33;/h9-23,29,34H,3,24-28H2,1-2,4-8H3;1H/q+1;/p-1/t34-;/m1./s1
InChIKeyZTGIJBLLSZSPEM-MDYNBEAQSA-M
MW716.76 g/mol
LogP5.30
Rot. Bonds14

About [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide

[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide (PubChem CID 11170048) has the molecular formula C36H50IO3PSi and a molecular weight of 716.76 g/mol. Its IUPAC name is [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide
PubChem CID11170048
Molecular FormulaC36H50IO3PSi
Molecular Weight716.76 g/mol
Exact Mass716.23
IUPAC Name[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide
SMILESC=C(CCC(C)C)COC(=O)[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.[I-]
InChIInChI=1S/C36H50O3PSi.HI/c1-29(2)24-25-30(3)28-38-35(37)34(39-41(7,8)36(4,5)6)26-27-40(31-18-12-9-13-19-31,32-20-14-10-15-21-32)33-22-16-11-17-23-33;/h9-23,29,34H,3,24-28H2,1-2,4-8H3;1H/q+1;/p-1/t34-;/m1./s1
InChIKeyZTGIJBLLSZSPEM-MDYNBEAQSA-M
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 55.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5-phenylpentyl] acetate
CID 11163883
[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-triphenylphosphanium
CID 11410748
tert-butyl-[(3R,4S,5S,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-methylidene-5,9-bis[(1S)-1-phenylethoxy]tridecan-3-yl]oxy-dimethylsilane
CID 102287789
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-phenylmethoxydecyl]-triphenylphosphanium iodide
CID 11228048
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethoxy)butanoate
CID 131734747
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
[(Z,2R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-2,4-dimethylhept-5-enyl]-triphenylphosphanium
CID 11158546
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
CID 11674267
(2S)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutanoyl]amino]-3-methylbutanoic acid
CID 70085517

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide?
The IUPAC name of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide (CID 11170048) is [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide.
What is the SMILES notation for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide?
The canonical SMILES for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide is C=C(CCC(C)C)COC(=O)[C@@H](CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.[I-].
What is the InChIKey of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide?
The InChIKey is ZTGIJBLLSZSPEM-MDYNBEAQSA-M. The full InChI is InChI=1S/C36H50O3PSi.HI/c1-29(2)24-25-30(3)28-38-35(37)34(39-41(7,8)36(4,5)6)26-27-40(31-18-12-9-13-19-31,32-20-14-10-15-21-32)33-22-16-11-17-23-33;/h9-23,29,34H,3,24-28H2,1-2,4-8H3;1H/q+1;/p-1/t34-;/m1./s1.
What are the key properties of [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide?
[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide has a molecular weight of 716.76 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(5-methyl-2-methylidenehexoxy)-4-oxobutyl]-triphenylphosphanium iodide is sourced from PubChem (CID 11170048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).