tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane

C36H73IO6Si2 — CID 11040050

IUPACtert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H73IO6Si2/c1-19-20-29(32(25-37)42-44(15,16)35(5,6)7)22-26(2)21-27(3)23-30(38-11)33(43-45(17,18)36(8,9)10)31(39-12)24-28(4)34(40-13)41-14/h19,22,27-34H,1,20-21,23-25H2,2-18H3/b26-22+/t27-,28+,29+,30-,31-,32+,33+/m0/s1
InChIKeyGXIHZAJNEMGDMC-DOJDHPHFSA-N
MW785.05 g/mol
LogP10.43
Rot. Bonds22

About tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane

tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane (PubChem CID 11040050) has the molecular formula C36H73IO6Si2 and a molecular weight of 785.05 g/mol. Its IUPAC name is tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane
PubChem CID11040050
Molecular FormulaC36H73IO6Si2
Molecular Weight785.05 g/mol
Exact Mass784.40
IUPAC Nametert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](CI)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H73IO6Si2/c1-19-20-29(32(25-37)42-44(15,16)35(5,6)7)22-26(2)21-27(3)23-30(38-11)33(43-45(17,18)36(8,9)10)31(39-12)24-28(4)34(40-13)41-14/h19,22,27-34H,1,20-21,23-25H2,2-18H3/b26-22+/t27-,28+,29+,30-,31-,32+,33+/m0/s1
InChIKeyGXIHZAJNEMGDMC-DOJDHPHFSA-N
XLogP10.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[(1E,4R,5S,6R)-5-[(3S,4S)-4-ethenyl-5-methoxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 44185030
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 134942377
tert-butyl-[(1E,4S,5S,6R)-5-[(3S,4S)-4-ethenyl-5-methoxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 179010828
tert-butyl-[(1E,4S,5S,6R)-5-[(3S,4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 179010831
[(1S,2R,3Z,6R,7S,8S,9R,10R,11Z)-1-[(Z,2R)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxytetradeca-3,11,13-trienoxy]-tri(propan-2-yl)silane
CID 10557506
[(1S,2R,3Z,6R,7S,8S,9R,10S)-1-[(Z,2R)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-2,4,6,8,10-pentamethyl-11-trimethylsilyloxy-7-tri(propan-2-yl)silyloxytetradeca-3,13-dienoxy]-tri(propan-2-yl)silane
CID 10677302
tert-butyl-[(Z,4R,5S,6S)-1-iodo-8,8-dimethoxy-3,5-dimethyl-6-tri(propan-2-yl)silyloxyoct-2-en-4-yl]oxy-dimethylsilane
CID 10794047
(2R,3R,4S,5S,6R,8Z,10R,11S,12R,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dien-1-ol
CID 10819248
(2S,3S,4R,5R,6S,8Z,10S,11R,12S,13Z)-14-iodo-3-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-5,11-bis[tri(propan-2-yl)silyloxy]tetradeca-8,13-dien-1-ol
CID 11029206
[(1R,2S,3Z,6S,7R,8R,9S,10S,11Z)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxytetradeca-3,11,13-trienoxy]-tri(propan-2-yl)silane
CID 11083415
tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane
CID 11263168

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane (CID 11040050) is tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane is C=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane?
The InChIKey is GXIHZAJNEMGDMC-DOJDHPHFSA-N. The full InChI is InChI=1S/C36H73IO6Si2/c1-19-20-29(32(25-37)42-44(15,16)35(5,6)7)22-26(2)21-27(3)23-30(38-11)33(43-45(17,18)36(8,9)10)31(39-12)24-28(4)34(40-13)41-14/h19,22,27-34H,1,20-21,23-25H2,2-18H3/b26-22+/t27-,28+,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane?
tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane has a molecular weight of 785.05 g/mol, XLogP of 10.43, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,2S,4S,6E,8R)-8-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-iodoethyl]-2-methoxy-4,6-dimethyl-1-[(1S,3R)-1,4,4-trimethoxy-3-methylbutyl]undeca-6,10-dienoxy]-dimethylsilane is sourced from PubChem (CID 11040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).