3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide

C34H47IOPSi+ — CID 126959591

IUPAC3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide
SMILESCC12CCC(O[Si](C)(C)C(C)(C)C)C1C2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C34H46OPSi.HI/c1-33(2,3)37(5,6)35-31-24-25-34(4)30(32(31)34)23-16-26-36(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29;/h7-15,17-22,30-32H,16,23-26H2,1-6H3;1H/q+1;
InChIKeyOJEFPYDYXTTZKI-UHFFFAOYSA-N
MW657.71 g/mol
LogP8.82
Rot. Bonds9

About 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide

3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide (PubChem CID 126959591) has the molecular formula C34H47IOPSi+ and a molecular weight of 657.71 g/mol. Its IUPAC name is 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide
PubChem CID126959591
Molecular FormulaC34H47IOPSi+
Molecular Weight657.71 g/mol
Exact Mass657.22
IUPAC Name3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide
SMILESCC12CCC(O[Si](C)(C)C(C)(C)C)C1C2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C34H46OPSi.HI/c1-33(2,3)37(5,6)35-31-24-25-34(4)30(32(31)34)23-16-26-36(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29;/h7-15,17-22,30-32H,16,23-26H2,1-6H3;1H/q+1;
InChIKeyOJEFPYDYXTTZKI-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide with MolForge

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Related Compounds

[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-triphenylphosphanium
CID 11410748
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-7-phenylsulfanylheptan-2-ol
CID 69234399
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxoethyl)pyrrolidin-1-yl]-methylborinic acid;(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 91361759
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
[(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexyl]-triphenylphosphanium bromide
CID 11802691
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-phenylmethoxydecyl]-triphenylphosphanium iodide
CID 11228048
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 56958713
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl-triphenylphosphanium bromide
CID 10393091
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440

Frequently Asked Questions

What is the IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide?
The IUPAC name of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide (CID 126959591) is 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide.
What is the SMILES notation for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide?
The canonical SMILES for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide is CC12CCC(O[Si](C)(C)C(C)(C)C)C1C2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide?
The InChIKey is OJEFPYDYXTTZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46OPSi.HI/c1-33(2,3)37(5,6)35-31-24-25-34(4)30(32(31)34)23-16-26-36(27-17-10-7-11-18-27,28-19-12-8-13-20-28)29-21-14-9-15-22-29;/h7-15,17-22,30-32H,16,23-26H2,1-6H3;1H/q+1;.
What are the key properties of 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide?
3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide has a molecular weight of 657.71 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-bicyclo[3.1.0]hexanyl]propyl-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).