[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

C68H126O8Si4 — CID 11159149

IUPAC[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=C\C=C\C(C)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C68H126O8Si4/c1-49(37-40-59(75-79(27,28)67(17,18)19)47-57(9)73-77(23,24)65(11,12)13)33-31-34-50(2)43-51(3)39-42-64(70)71-60-35-32-36-63(69)72-61(41-38-52(4)44-54(60)6)55(7)45-53(5)46-56(8)62(76-80(29,30)68(20,21)22)48-58(10)74-78(25,26)66(14,15)16/h31,33-34,37-39,42-43,46,54-62H,32,35-36,40-41,44-45,47-48H2,1-30H3/b33-31+,42-39+,49-37+,50-34+,51-43+,52-38+,53-46+/t54-,55-,56+,57-,58+,59+,60-,61+,62+/m0/s1
InChIKeyWBOKRNJBBVHHJB-CWBXITTMSA-N
MW1184.09 g/mol
LogP20.69
Rot. Bonds25

About [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate

[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (PubChem CID 11159149) has the molecular formula C68H126O8Si4 and a molecular weight of 1184.09 g/mol. Its IUPAC name is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Name[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
PubChem CID11159149
Molecular FormulaC68H126O8Si4
Molecular Weight1184.09 g/mol
Exact Mass1182.85
IUPAC Name[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
SMILESCC(=C\C=C\C(C)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C68H126O8Si4/c1-49(37-40-59(75-79(27,28)67(17,18)19)47-57(9)73-77(23,24)65(11,12)13)33-31-34-50(2)43-51(3)39-42-64(70)71-60-35-32-36-63(69)72-61(41-38-52(4)44-54(60)6)55(7)45-53(5)46-56(8)62(76-80(29,30)68(20,21)22)48-58(10)74-78(25,26)66(14,15)16/h31,33-34,37-39,42-43,46,54-62H,32,35-36,40-41,44-45,47-48H2,1-30H3/b33-31+,42-39+,49-37+,50-34+,51-43+,52-38+,53-46+/t54-,55-,56+,57-,58+,59+,60-,61+,62+/m0/s1
InChIKeyWBOKRNJBBVHHJB-CWBXITTMSA-N
XLogP20.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.09
LogP ≤ 520.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate (CID 11159149) is [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is CC(=C\C=C\C(C)=C\C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)/C=C(C)/C=C/C(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C/C=C(\C)C[C@@H]1C.
What is the InChIKey of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
The InChIKey is WBOKRNJBBVHHJB-CWBXITTMSA-N. The full InChI is InChI=1S/C68H126O8Si4/c1-49(37-40-59(75-79(27,28)67(17,18)19)47-57(9)73-77(23,24)65(11,12)13)33-31-34-50(2)43-51(3)39-42-64(70)71-60-35-32-36-63(69)72-61(41-38-52(4)44-54(60)6)55(7)45-53(5)46-56(8)62(76-80(29,30)68(20,21)22)48-58(10)74-78(25,26)66(14,15)16/h31,33-34,37-39,42-43,46,54-62H,32,35-36,40-41,44-45,47-48H2,1-30H3/b33-31+,42-39+,49-37+,50-34+,51-43+,52-38+,53-46+/t54-,55-,56+,57-,58+,59+,60-,61+,62+/m0/s1.
What are the key properties of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate?
[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate has a molecular weight of 1184.09 g/mol, XLogP of 20.69, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,13R,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 11159149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).