tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane

C27H53IO5Si — CID 10326431

IUPACtert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane
SMILESCOCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCI)OCOC
InChIInChI=1S/C27H53IO5Si/c1-23(14-11-17-28)12-10-13-24(2)20-26(32-22-30-7)25(15-18-31-21-29-6)16-19-33-34(8,9)27(3,4)5/h12,20,25-26H,10-11,13-19,21-22H2,1-9H3/b23-12+,24-20+/t25-,26-/m1/s1
InChIKeyVZBMRSXGNXTZCK-JVDAOGLFSA-N
MW612.71 g/mol
LogP7.90
Rot. Bonds20

About tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane

tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane (PubChem CID 10326431) has the molecular formula C27H53IO5Si and a molecular weight of 612.71 g/mol. Its IUPAC name is tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane
PubChem CID10326431
Molecular FormulaC27H53IO5Si
Molecular Weight612.71 g/mol
Exact Mass612.27
IUPAC Nametert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane
SMILESCOCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCI)OCOC
InChIInChI=1S/C27H53IO5Si/c1-23(14-11-17-28)12-10-13-24(2)20-26(32-22-30-7)25(15-18-31-21-29-6)16-19-33-34(8,9)27(3,4)5/h12,20,25-26H,10-11,13-19,21-22H2,1-9H3/b23-12+,24-20+/t25-,26-/m1/s1
InChIKeyVZBMRSXGNXTZCK-JVDAOGLFSA-N
XLogP7.90
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Related Compounds

[2-({[(2E,6S)-9-Iodo-2,6-dimethyl-8-(tetrahydro-2H-pyran-2-yloxy)-2-nonenyl]oxy}methoxy)ethyl](trimethyl)silane
CID 117070176
tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-8-(methoxymethoxy)-5,9-dimethyldeca-1,5,9-trien-4-yl]oxy-dimethylsilane
CID 173609870
2-[[(E)-9-iodo-2,6-dimethyl-8-(oxan-2-yloxy)non-2-enoxy]methoxy]ethyl-trimethylsilane
CID 173952375
(E,6S,7R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6,9-bis(methoxymethoxy)-4-methylnon-4-enal
CID 10094370
(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
CID 10413661
(6E,8S,9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8,11-bis(methoxymethoxy)-2,6-dimethylundeca-1,6-dien-3-ol
CID 11754676
2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771930
2-[[(E,6S,8R)-9-iodo-2,6-dimethyl-8-[(2R)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771931
2-[[(E,6S,8S)-9-iodo-2,6-dimethyl-8-[(2S)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771932
2-[[(E,6S,8R)-9-iodo-2,6-dimethyl-8-[(2S)-oxan-2-yl]oxynon-2-enoxy]methoxy]ethyl-trimethylsilane
CID 99771933
(4E,8E,10S,11S)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
CID 135746593

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane (CID 10326431) is tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane is COCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCCI)OCOC.
What is the InChIKey of tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane?
The InChIKey is VZBMRSXGNXTZCK-JVDAOGLFSA-N. The full InChI is InChI=1S/C27H53IO5Si/c1-23(14-11-17-28)12-10-13-24(2)20-26(32-22-30-7)25(15-18-31-21-29-6)16-19-33-34(8,9)27(3,4)5/h12,20,25-26H,10-11,13-19,21-22H2,1-9H3/b23-12+,24-20+/t25-,26-/m1/s1.
What are the key properties of tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane?
tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane has a molecular weight of 612.71 g/mol, XLogP of 7.90, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S,5E,9E)-13-iodo-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-6,10-dimethyltrideca-5,9-dienoxy]-dimethylsilane is sourced from PubChem (CID 10326431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).