tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane

C27H44O3Si — CID 11247788

IUPACtert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
SMILESC=CC[C@H](/C=C/C[C@H]1C[C@H](CCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-9-14-23(30-31(7,8)26(2,3)4)17-13-18-24-21-25(29-27(5,6)28-24)20-19-22-15-11-10-12-16-22/h9-13,15-17,23-25H,1,14,18-21H2,2-8H3/b17-13+/t23-,24+,25+/m1/s1
InChIKeyWYSZMNNQRGAEAS-KEJJPIJTSA-N
MW444.73 g/mol
LogP7.44
Rot. Bonds10

About tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane (PubChem CID 11247788) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
PubChem CID11247788
Molecular FormulaC27H44O3Si
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Nametert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane
SMILESC=CC[C@H](/C=C/C[C@H]1C[C@H](CCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O3Si/c1-9-14-23(30-31(7,8)26(2,3)4)17-13-18-24-21-25(29-27(5,6)28-24)20-19-22-15-11-10-12-16-22/h9-13,15-17,23-25H,1,14,18-21H2,2-8H3/b17-13+/t23-,24+,25+/m1/s1
InChIKeyWYSZMNNQRGAEAS-KEJJPIJTSA-N
XLogP7.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
CID 134831692
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
(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
CID 118085888
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate
CID 132553674
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
tert-butyl-[(2S)-1-[(4R,6S)-2,2-dimethyl-6-[[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]methyl]-1,3-dioxan-4-yl]pent-4-en-2-yl]oxy-diphenylsilane
CID 11467432
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
tert-butyl-dimethyl-[1-(oxetan-2-yl)-4-phenylbutan-2-yl]oxysilane
CID 101441536
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane (CID 11247788) is tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane is C=CC[C@H](/C=C/C[C@H]1C[C@H](CCc2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
The InChIKey is WYSZMNNQRGAEAS-KEJJPIJTSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-9-14-23(30-31(7,8)26(2,3)4)17-13-18-24-21-25(29-27(5,6)28-24)20-19-22-15-11-10-12-16-22/h9-13,15-17,23-25H,1,14,18-21H2,2-8H3/b17-13+/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane has a molecular weight of 444.73 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4R,5E)-7-[(4S,6S)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]hepta-1,5-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11247788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).