tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane

C44H76O7Si2 — CID 101227890

IUPACtert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
SMILESC=C(/C=C/CCCC[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccc(OC)cc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H76O7Si2/c1-35(33-47-52(10,11)40(2,3)4)19-16-14-15-17-20-38-21-18-28-43(48-38)30-31-44(50-43)42(8,51-53(12,13)41(5,6)7)29-26-39(49-44)27-32-46-34-36-22-24-37(45-9)25-23-36/h16,19,22-25,38-39H,1,14-15,17-18,20-21,26-34H2,2-13H3/b19-16+/t38-,39-,42+,43+,44+/m0/s1
InChIKeyNOQZUXPLUKZWIU-JABKAAAXSA-N
MW773.26 g/mol
LogP12.03
Rot. Bonds17

About tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane

tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane (PubChem CID 101227890) has the molecular formula C44H76O7Si2 and a molecular weight of 773.26 g/mol. Its IUPAC name is tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
PubChem CID101227890
Molecular FormulaC44H76O7Si2
Molecular Weight773.26 g/mol
Exact Mass772.51
IUPAC Nametert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane
SMILESC=C(/C=C/CCCC[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccc(OC)cc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H76O7Si2/c1-35(33-47-52(10,11)40(2,3)4)19-16-14-15-17-20-38-21-18-28-43(48-38)30-31-44(50-43)42(8,51-53(12,13)41(5,6)7)29-26-39(49-44)27-32-46-34-36-22-24-37(45-9)25-23-36/h16,19,22-25,38-39H,1,14-15,17-18,20-21,26-34H2,2-13H3/b19-16+/t38-,39-,42+,43+,44+/m0/s1
InChIKeyNOQZUXPLUKZWIU-JABKAAAXSA-N
XLogP12.03
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.26
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1R,2S,3S,5S,7R)-5-[[(4S,6R,8S,10R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-7-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-dimethylsilane
CID 10855004
2-[(4R,6R,8R,10S,13R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-13-triethylsilyloxy-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]ethanol
CID 11663915
[(4S,6R,8S,10R,13S)-10-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl acetate
CID 23256929
(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
CID 10671662
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
tert-butyl-[(1R)-1-[(2R,5R)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolan-2-yl]-3-methylbut-2-enoxy]-dimethylsilane
CID 52951766
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
tert-butyl-dimethyl-[(E)-4-methylidene-7-phenylmethoxyhept-2-enoxy]silane
CID 134982966
[(2S)-1-[(2R,3R,4S,5S)-5-(2-butoxyethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 134990310
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
tert-butyl-[(E,4S)-4-cyclohexyl-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enoxy]-dimethylsilane
CID 102109759

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane (CID 101227890) is tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane is C=C(/C=C/CCCC[C@H]1CCC[C@@]2(CC[C@@]3(O[C@H](CCOCc4ccc(OC)cc4)CC[C@@]3(C)O[Si](C)(C)C(C)(C)C)O2)O1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane?
The InChIKey is NOQZUXPLUKZWIU-JABKAAAXSA-N. The full InChI is InChI=1S/C44H76O7Si2/c1-35(33-47-52(10,11)40(2,3)4)19-16-14-15-17-20-38-21-18-28-43(48-38)30-31-44(50-43)42(8,51-53(12,13)41(5,6)7)29-26-39(49-44)27-32-46-34-36-22-24-37(45-9)25-23-36/h16,19,22-25,38-39H,1,14-15,17-18,20-21,26-34H2,2-13H3/b19-16+/t38-,39-,42+,43+,44+/m0/s1.
What are the key properties of tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane?
tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane has a molecular weight of 773.26 g/mol, XLogP of 12.03, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-8-[(4S,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[(4-methoxyphenyl)methoxy]ethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]-2-methylideneoct-3-enoxy]-dimethylsilane is sourced from PubChem (CID 101227890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).