(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal

C77H104N4O9SSi2 — CID 11251894

IUPAC(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal
SMILESCC(CC[C@H]1C[C@@H]([C@H](OCOCc2ccccc2)[C@@H](C)C[C@@H]2OC(C)(C)O[C@H]2CCCCC[C@H](CCC[C@H](C=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C77H104N4O9SSi2/c1-58(72(84-57-83-56-60-35-20-13-21-36-60)71-54-63(85-76(9,10)88-71)52-51-59(2)91-73-78-79-80-81(73)61-37-22-14-23-38-61)53-70-69(86-77(11,12)87-70)50-33-15-24-39-62(89-92(74(3,4)5,65-42-25-16-26-43-65)66-44-27-17-28-45-66)40-34-41-64(55-82)90-93(75(6,7)8,67-46-29-18-30-47-67)68-48-31-19-32-49-68/h13-14,16-23,25-32,35-38,42-49,55,58-59,62-64,69-72H,15,24,33-34,39-41,50-54,56-57H2,1-12H3/t58-,59?,62+,63-,64+,69-,70-,71-,72+/m0/s1
InChIKeyZQSCVFBJLJEXEQ-VQYCRZADSA-N
MW1317.94 g/mol
LogP15.15
Rot. Bonds34

About (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal

(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal (PubChem CID 11251894) has the molecular formula C77H104N4O9SSi2 and a molecular weight of 1317.94 g/mol. Its IUPAC name is (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal.

Molecular Properties

Compound Name(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal
PubChem CID11251894
Molecular FormulaC77H104N4O9SSi2
Molecular Weight1317.94 g/mol
Exact Mass1316.71
IUPAC Name(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal
SMILESCC(CC[C@H]1C[C@@H]([C@H](OCOCc2ccccc2)[C@@H](C)C[C@@H]2OC(C)(C)O[C@H]2CCCCC[C@H](CCC[C@H](C=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C77H104N4O9SSi2/c1-58(72(84-57-83-56-60-35-20-13-21-36-60)71-54-63(85-76(9,10)88-71)52-51-59(2)91-73-78-79-80-81(73)61-37-22-14-23-38-61)53-70-69(86-77(11,12)87-70)50-33-15-24-39-62(89-92(74(3,4)5,65-42-25-16-26-43-65)66-44-27-17-28-45-66)40-34-41-64(55-82)90-93(75(6,7)8,67-46-29-18-30-47-67)68-48-31-19-32-49-68/h13-14,16-23,25-32,35-38,42-49,55,58-59,62-64,69-72H,15,24,33-34,39-41,50-54,56-57H2,1-12H3/t58-,59?,62+,63-,64+,69-,70-,71-,72+/m0/s1
InChIKeyZQSCVFBJLJEXEQ-VQYCRZADSA-N
XLogP15.15
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.94
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal with MolForge

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Related Compounds

(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal
CID 11181899
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
magnesium;tert-butyl-diphenyl-[(4R)-1-phenylmethoxytetradecan-4-yl]oxysilane;bromide
CID 11125202
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091
(Z,8R)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]non-2-ene-1,4-diol
CID 11226216
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
tert-butyl-diphenyl-[(3R)-7-phenylmethoxyhept-1-en-3-yl]oxysilane
CID 57341570
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11642220
N-[2-[(4R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethylidene]hydroxylamine
CID 134970408
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal?
The IUPAC name of (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal (CID 11251894) is (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal.
What is the SMILES notation for (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal?
The canonical SMILES for (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal is CC(CC[C@H]1C[C@@H]([C@H](OCOCc2ccccc2)[C@@H](C)C[C@@H]2OC(C)(C)O[C@H]2CCCCC[C@H](CCC[C@H](C=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1)Sc1nnnn1-c1ccccc1.
What is the InChIKey of (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal?
The InChIKey is ZQSCVFBJLJEXEQ-VQYCRZADSA-N. The full InChI is InChI=1S/C77H104N4O9SSi2/c1-58(72(84-57-83-56-60-35-20-13-21-36-60)71-54-63(85-76(9,10)88-71)52-51-59(2)91-73-78-79-80-81(73)61-37-22-14-23-38-61)53-70-69(86-77(11,12)87-70)50-33-15-24-39-62(89-92(74(3,4)5,65-42-25-16-26-43-65)66-44-27-17-28-45-66)40-34-41-64(55-82)90-93(75(6,7)8,67-46-29-18-30-47-67)68-48-31-19-32-49-68/h13-14,16-23,25-32,35-38,42-49,55,58-59,62-64,69-72H,15,24,33-34,39-41,50-54,56-57H2,1-12H3/t58-,59?,62+,63-,64+,69-,70-,71-,72+/m0/s1.
What are the key properties of (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal?
(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal has a molecular weight of 1317.94 g/mol, XLogP of 15.15, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal is sourced from PubChem (CID 11251894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).