tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane

C21H39IO6Si — CID 134983129

IUPACtert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
SMILESCOCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C\I
InChIInChI=1S/C21H39IO6Si/c1-20(2,3)29(7,8)26-15-18(25-16-24-14-13-23-6)19-17(11-9-10-12-22)27-21(4,5)28-19/h9-12,17-19H,13-16H2,1-8H3/b11-9+,12-10-/t17-,18-,19+/m1/s1
InChIKeyQWWFKJGXJVDIOX-DRLVUBBNSA-N
MW542.53 g/mol
LogP5.04
Rot. Bonds12

About tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane

tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane (PubChem CID 134983129) has the molecular formula C21H39IO6Si and a molecular weight of 542.53 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
PubChem CID134983129
Molecular FormulaC21H39IO6Si
Molecular Weight542.53 g/mol
Exact Mass542.16
IUPAC Nametert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
SMILESCOCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C\I
InChIInChI=1S/C21H39IO6Si/c1-20(2,3)29(7,8)26-15-18(25-16-24-14-13-23-6)19-17(11-9-10-12-22)27-21(4,5)28-19/h9-12,17-19H,13-16H2,1-8H3/b11-9+,12-10-/t17-,18-,19+/m1/s1
InChIKeyQWWFKJGXJVDIOX-DRLVUBBNSA-N
XLogP5.04
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoxy]-tert-butyl-dimethylsilane
CID 11513219
tert-butyl-[(2S,4S,5S,6E,8E)-4-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-(methoxymethoxy)-7-methylnona-6,8-dien-2-yl]oxy-dimethylsilane
CID 11621230
[(2E,4Z,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoxy]-tert-butyl-dimethylsilane
CID 11693315
[(3aS,4S,5R,7aS)-7-iodo-4-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tri(propan-2-yl)silane
CID 72190643
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 134887319
tert-butyl-[[(5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,2-dimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl]oxy]-dimethylsilane
CID 134972898
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3E)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
CID 134982499
tert-butyl-[(3E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)penta-1,3-dien-2-yl]oxy-dimethylsilane
CID 132472691
tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane
CID 58304875
tert-butyl-[[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 59027020
tert-butyl-[[6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 68707768
[(4S,5S)-5-[(1E,3S,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hepta-1,5-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 10054323

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane (CID 134983129) is tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane is COCCOCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C\I.
What is the InChIKey of tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane?
The InChIKey is QWWFKJGXJVDIOX-DRLVUBBNSA-N. The full InChI is InChI=1S/C21H39IO6Si/c1-20(2,3)29(7,8)26-15-18(25-16-24-14-13-23-6)19-17(11-9-10-12-22)27-21(4,5)28-19/h9-12,17-19H,13-16H2,1-8H3/b11-9+,12-10-/t17-,18-,19+/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane?
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane has a molecular weight of 542.53 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane is sourced from PubChem (CID 134983129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).