tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane

C31H58O4Si2 — CID 25146468

IUPACtert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H](/C(C)=C/C(C)=C/C)[C@@H]1C
InChIInChI=1S/C31H58O4Si2/c1-18-20-25(34-36(14,15)29(6,7)8)28(35-37(16,17)30(9,10)11)27-24(5)26(32-31(12,13)33-27)23(4)21-22(3)19-2/h1,19,21,24-28H,20H2,2-17H3/b22-19+,23-21+/t24-,25-,26+,27+,28+/m0/s1
InChIKeyWUPYCJXWCFGZOU-LYIONDSPSA-N
MW550.97 g/mol
LogP8.86
Rot. Bonds9

About tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane

tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane (PubChem CID 25146468) has the molecular formula C31H58O4Si2 and a molecular weight of 550.97 g/mol. Its IUPAC name is tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
PubChem CID25146468
Molecular FormulaC31H58O4Si2
Molecular Weight550.97 g/mol
Exact Mass550.39
IUPAC Nametert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
SMILESC#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H](/C(C)=C/C(C)=C/C)[C@@H]1C
InChIInChI=1S/C31H58O4Si2/c1-18-20-25(34-36(14,15)29(6,7)8)28(35-37(16,17)30(9,10)11)27-24(5)26(32-31(12,13)33-27)23(4)21-22(3)19-2/h1,19,21,24-28H,20H2,2-17H3/b22-19+,23-21+/t24-,25-,26+,27+,28+/m0/s1
InChIKeyWUPYCJXWCFGZOU-LYIONDSPSA-N
XLogP8.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 11365849
tert-butyl-[(2E,4E,6S,7S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
CID 155616986
tert-butyl-[(2E,4E,8E)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
CID 173886426
tert-butyl-[(2E,4E,6S,8E,10S,11S)-11-methoxy-6,10-dimethyl-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]trideca-2,4,8-trien-7-yl]oxy-dimethylsilane
CID 173887500
[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate
CID 10985614
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-4-[(2S,3R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
CID 23629185
tert-butyl-[(Z,4S,5R,6R,7R)-5,7-dimethyl-11-(oxan-2-yloxy)-4-triethylsilyloxyundec-9-en-1-yn-6-yl]oxy-dimethylsilane
CID 24756315
tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
CID 101154494
tert-butyl-[[(1R,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.4.0.04,8]pentadeca-9,11-dien-3-yl]oxy]-dimethylsilane
CID 101154497
tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane
CID 102233132
(2S,3S,6S,8R,9S)-8-[(2E,4E,6S,7R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-3-butyl-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 102263058

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane (CID 25146468) is tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane is C#CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H](/C(C)=C/C(C)=C/C)[C@@H]1C.
What is the InChIKey of tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane?
The InChIKey is WUPYCJXWCFGZOU-LYIONDSPSA-N. The full InChI is InChI=1S/C31H58O4Si2/c1-18-20-25(34-36(14,15)29(6,7)8)28(35-37(16,17)30(9,10)11)27-24(5)26(32-31(12,13)33-27)23(4)21-22(3)19-2/h1,19,21,24-28H,20H2,2-17H3/b22-19+,23-21+/t24-,25-,26+,27+,28+/m0/s1.
What are the key properties of tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane?
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane has a molecular weight of 550.97 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S,6S)-2,2,5-trimethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxan-4-yl]pent-4-ynoxy]-dimethylsilane is sourced from PubChem (CID 25146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).