tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane

C41H52O5Si — CID 11445179

IUPACtert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
SMILESC[C@H]1C[C@H](OCc2ccccc2)CO[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2
InChIInChI=1S/C41H52O5Si/c1-33-30-36(42-31-34-18-9-5-10-19-34)32-43-41(33)28-27-40(46-41)26-17-21-35(45-40)20-11-8-16-29-44-47(39(2,3)4,37-22-12-6-13-23-37)38-24-14-7-15-25-38/h5-7,9-15,17-20,22-26,33,35-36H,8,16,21,27-32H2,1-4H3/b20-11+/t33-,35+,36-,40-,41+/m0/s1
InChIKeyXIMLRWBJDSXSBU-RFOFGYPUSA-N
MW652.95 g/mol
LogP8.09
Rot. Bonds11

About tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane

tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane (PubChem CID 11445179) has the molecular formula C41H52O5Si and a molecular weight of 652.95 g/mol. Its IUPAC name is tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
PubChem CID11445179
Molecular FormulaC41H52O5Si
Molecular Weight652.95 g/mol
Exact Mass652.36
IUPAC Nametert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane
SMILESC[C@H]1C[C@H](OCc2ccccc2)CO[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2
InChIInChI=1S/C41H52O5Si/c1-33-30-36(42-31-34-18-9-5-10-19-34)32-43-41(33)28-27-40(46-41)26-17-21-35(45-40)20-11-8-16-29-44-47(39(2,3)4,37-22-12-6-13-23-37)38-24-14-7-15-25-38/h5-7,9-15,17-20,22-26,33,35-36H,8,16,21,27-32H2,1-4H3/b20-11+/t33-,35+,36-,40-,41+/m0/s1
InChIKeyXIMLRWBJDSXSBU-RFOFGYPUSA-N
XLogP8.09
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16043278
(3R,4S,5R,6R)-2-but-2-ynoxy-6-(but-2-ynoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
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(2R,4aR,6S,7S,8R,8aR)-7,8-diisobutoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954365
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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(2S,3R,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 68654071
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CID 11203703
(5S,7R,8R,9R,10R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-10-ol
CID 10601137
(5R,7R,8R,9R,10R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-10-ol
CID 10696418
(2R,3R,4S,5R,6S)-4-heptoxy-3-methoxy-2-(2-methylpropyl)-5,6-bis(phenylmethoxy)oxane
CID 44385659
(2R,4aR,6R,7S,8R,8aR)-2,6-diphenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane (CID 11445179) is tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane is C[C@H]1C[C@H](OCc2ccccc2)CO[C@@]12CC[C@]1(C=CC[C@@H](/C=C/CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O1)O2.
What is the InChIKey of tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
The InChIKey is XIMLRWBJDSXSBU-RFOFGYPUSA-N. The full InChI is InChI=1S/C41H52O5Si/c1-33-30-36(42-31-34-18-9-5-10-19-34)32-43-41(33)28-27-40(46-41)26-17-21-35(45-40)20-11-8-16-29-44-47(39(2,3)4,37-22-12-6-13-23-37)38-24-14-7-15-25-38/h5-7,9-15,17-20,22-26,33,35-36H,8,16,21,27-32H2,1-4H3/b20-11+/t33-,35+,36-,40-,41+/m0/s1.
What are the key properties of tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane?
tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane has a molecular weight of 652.95 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-5-[(4S,6R,8R,11S,13S)-13-methyl-11-phenylmethoxy-5,7,9-trioxadispiro[5.1.58.26]pentadec-1-en-4-yl]pent-4-enoxy]-diphenylsilane is sourced from PubChem (CID 11445179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).