(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one

C50H88O6Si4 — CID 139249812

IUPAC(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one
SMILESC=CC(C)(C)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H88O6Si4/c1-21-50(12,13)46(51)37-41(32-33-54-60(49(9,10)11,43-28-24-22-25-29-43)44-30-26-23-27-31-44)36-42(56-59(19,20)48(6,7)8)38-45(53-39-52-34-35-57(14,15)16)40(2)55-58(17,18)47(3,4)5/h21-32,40,42,45H,1,33-39H2,2-20H3/b41-32+/t40-,42+,45-/m1/s1
InChIKeyJRAVBRBENXMTPC-AJGJPBAYSA-N
MW897.59 g/mol
LogP12.94
Rot. Bonds24

About (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one

(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one (PubChem CID 139249812) has the molecular formula C50H88O6Si4 and a molecular weight of 897.59 g/mol. Its IUPAC name is (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one.

Molecular Properties

Compound Name(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one
PubChem CID139249812
Molecular FormulaC50H88O6Si4
Molecular Weight897.59 g/mol
Exact Mass896.57
IUPAC Name(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one
SMILESC=CC(C)(C)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C50H88O6Si4/c1-21-50(12,13)46(51)37-41(32-33-54-60(49(9,10)11,43-28-24-22-25-29-43)44-30-26-23-27-31-44)36-42(56-59(19,20)48(6,7)8)38-45(53-39-52-34-35-57(14,15)16)40(2)55-58(17,18)47(3,4)5/h21-32,40,42,45H,1,33-39H2,2-20H3/b41-32+/t40-,42+,45-/m1/s1
InChIKeyJRAVBRBENXMTPC-AJGJPBAYSA-N
XLogP12.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.59
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one?
The IUPAC name of (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one (CID 139249812) is (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one.
What is the SMILES notation for (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one?
The canonical SMILES for (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one is C=CC(C)(C)C(=O)C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one?
The InChIKey is JRAVBRBENXMTPC-AJGJPBAYSA-N. The full InChI is InChI=1S/C50H88O6Si4/c1-21-50(12,13)46(51)37-41(32-33-54-60(49(9,10)11,43-28-24-22-25-29-43)44-30-26-23-27-31-44)36-42(56-59(19,20)48(6,7)8)38-45(53-39-52-34-35-57(14,15)16)40(2)55-58(17,18)47(3,4)5/h21-32,40,42,45H,1,33-39H2,2-20H3/b41-32+/t40-,42+,45-/m1/s1.
What are the key properties of (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one?
(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one has a molecular weight of 897.59 g/mol, XLogP of 12.94, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one is sourced from PubChem (CID 139249812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).