[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate

C36H50O5Si — CID 11828074

IUPAC[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate
SMILESC#CC[C@@H](C)C[C@@H](OC1CCCCO1)[C@H](/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C36H50O5Si/c1-7-19-29(2)28-34(41-35-25-16-18-26-38-35)33(40-30(3)37)24-15-10-17-27-39-42(36(4,5)6,31-20-11-8-12-21-31)32-22-13-9-14-23-32/h1,8-9,11-15,20-24,29,33-35H,10,16-19,25-28H2,2-6H3/b24-15+/t29-,33+,34-,35?/m1/s1
InChIKeyBXYKPLFFFWZEAH-BLIXNZOHSA-N
MW590.88 g/mol
LogP6.79
Rot. Bonds15

About [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate

[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate (PubChem CID 11828074) has the molecular formula C36H50O5Si and a molecular weight of 590.88 g/mol. Its IUPAC name is [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate.

Molecular Properties

Compound Name[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate
PubChem CID11828074
Molecular FormulaC36H50O5Si
Molecular Weight590.88 g/mol
Exact Mass590.34
IUPAC Name[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate
SMILESC#CC[C@@H](C)C[C@@H](OC1CCCCO1)[C@H](/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C36H50O5Si/c1-7-19-29(2)28-34(41-35-25-16-18-26-38-35)33(40-30(3)37)24-15-10-17-27-39-42(36(4,5)6,31-20-11-8-12-21-31)32-22-13-9-14-23-32/h1,8-9,11-15,20-24,29,33-35H,10,16-19,25-28H2,2-6H3/b24-15+/t29-,33+,34-,35?/m1/s1
InChIKeyBXYKPLFFFWZEAH-BLIXNZOHSA-N
XLogP6.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 56.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate with MolForge

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Related Compounds

(E,4S)-9-[tert-butyl(diphenyl)silyl]oxynon-5-en-1-yn-4-ol
CID 11303939
tert-butyl-[19-(oxan-2-yloxy)nonadeca-5,14-diynoxy]-diphenylsilane
CID 145367352
methyl (2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methyl-3-(oxan-2-yloxy)pentanoate
CID 100984372
(3S,4S,6S,8R,10S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecan-3-ol
CID 175678466
CID 101368247
CID 101368247
tert-butyl-[(Z)-1-(oxan-2-yloxy)-8-trimethylsilyloct-5-en-4-yl]oxy-diphenylsilane
CID 10602504
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455
tert-butyl-[[(1R,2S)-2-[(Z)-5-(oxan-2-yloxy)pent-2-enyl]cyclopropyl]methoxy]-diphenylsilane
CID 166561282
(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 10972716
tert-butyl-[(2S)-2-(oxan-2-yloxy)-3-phenylmethoxypropoxy]-diphenylsilane
CID 10885655
[(E)-6-[(5S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxy-5-methyloxan-2-yl]-1-phenylhex-2-enyl] acetate
CID 56833322
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729

Frequently Asked Questions

What is the IUPAC name of [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate?
The IUPAC name of [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate (CID 11828074) is [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate.
What is the SMILES notation for [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate?
The canonical SMILES for [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate is C#CC[C@@H](C)C[C@@H](OC1CCCCO1)[C@H](/C=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate?
The InChIKey is BXYKPLFFFWZEAH-BLIXNZOHSA-N. The full InChI is InChI=1S/C36H50O5Si/c1-7-19-29(2)28-34(41-35-25-16-18-26-38-35)33(40-30(3)37)24-15-10-17-27-39-42(36(4,5)6,31-20-11-8-12-21-31)32-22-13-9-14-23-32/h1,8-9,11-15,20-24,29,33-35H,10,16-19,25-28H2,2-6H3/b24-15+/t29-,33+,34-,35?/m1/s1.
What are the key properties of [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate?
[(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate has a molecular weight of 590.88 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S,7R,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-methyl-7-(oxan-2-yloxy)dodec-4-en-11-yn-6-yl] acetate is sourced from PubChem (CID 11828074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).