ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate

C25H44O4Si — CID 11070174

IUPACethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C=O
InChIInChI=1S/C25H44O4Si/c1-10-28-25(27)23(9)18-20(6)17-22(8)24(21(7)16-19(5)14-15-26)29-30(11-2,12-3)13-4/h14-15,17-18,21-22,24H,10-13,16H2,1-9H3/b19-14+,20-17+,23-18+/t21-,22+,24-/m0/s1
InChIKeyHDLJPSVEYOJODL-WNSAEVTPSA-N
MW436.71 g/mol
LogP6.64
Rot. Bonds14

About ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate

ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate (PubChem CID 11070174) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate
PubChem CID11070174
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Nameethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C=O
InChIInChI=1S/C25H44O4Si/c1-10-28-25(27)23(9)18-20(6)17-22(8)24(21(7)16-19(5)14-15-26)29-30(11-2,12-3)13-4/h14-15,17-18,21-22,24H,10-13,16H2,1-9H3/b19-14+,20-17+,23-18+/t21-,22+,24-/m0/s1
InChIKeyHDLJPSVEYOJODL-WNSAEVTPSA-N
XLogP6.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate?
The IUPAC name of ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate (CID 11070174) is ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate.
What is the SMILES notation for ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate?
The canonical SMILES for ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate is CCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C=O.
What is the InChIKey of ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate?
The InChIKey is HDLJPSVEYOJODL-WNSAEVTPSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-10-28-25(27)23(9)18-20(6)17-22(8)24(21(7)16-19(5)14-15-26)29-30(11-2,12-3)13-4/h14-15,17-18,21-22,24H,10-13,16H2,1-9H3/b19-14+,20-17+,23-18+/t21-,22+,24-/m0/s1.
What are the key properties of ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate?
ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate has a molecular weight of 436.71 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R,7S,8S,10E)-2,4,6,8,10-pentamethyl-12-oxo-7-triethylsilyloxydodeca-2,4,10-trienoate is sourced from PubChem (CID 11070174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).