[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane

C35H59FOSi — CID 10076031

IUPAC[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane
SMILESC/C(=C/CC(C)(C)CC#CC[Si](C)(C)C)CC/C(C)=C(\F)CC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C35H59FOSi/c1-27(18-20-31-34(6,7)32-22-25-35(31,8)37-32)15-14-16-30(36)29(3)19-17-28(2)21-24-33(4,5)23-12-13-26-38(9,10)11/h15,21,31-32H,14,16-20,22-26H2,1-11H3/b27-15+,28-21-,30-29-/t31-,32-,35+/m0/s1
InChIKeySPJUPLUGLYMVLT-ODOLIYHNSA-N
MW542.94 g/mol
LogP11.20
Rot. Bonds13

About [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane

[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane (PubChem CID 10076031) has the molecular formula C35H59FOSi and a molecular weight of 542.94 g/mol. Its IUPAC name is [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane
PubChem CID10076031
Molecular FormulaC35H59FOSi
Molecular Weight542.94 g/mol
Exact Mass542.43
IUPAC Name[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane
SMILESC/C(=C/CC(C)(C)CC#CC[Si](C)(C)C)CC/C(C)=C(\F)CC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C35H59FOSi/c1-27(18-20-31-34(6,7)32-22-25-35(31,8)37-32)15-14-16-30(36)29(3)19-17-28(2)21-24-33(4,5)23-12-13-26-38(9,10)11/h15,21,31-32H,14,16-20,22-26H2,1-11H3/b27-15+,28-21-,30-29-/t31-,32-,35+/m0/s1
InChIKeySPJUPLUGLYMVLT-ODOLIYHNSA-N
XLogP11.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane with MolForge

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Related Compounds

(1R,2S,4S)-2-[(3E)-3,8-dimethylnona-3,7-dienyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 162941184
(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 11015745
trimethyl-[(E)-7-methyl-9-[(1R,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]non-6-en-2-ynyl]silane
CID 11759780
2-(3,8-Dimethylnona-3,7-dienyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 162941183
1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane
CID 177414573

Frequently Asked Questions

What is the IUPAC name of [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane?
The IUPAC name of [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane (CID 10076031) is [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane.
What is the SMILES notation for [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane?
The canonical SMILES for [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane is C/C(=C/CC(C)(C)CC#CC[Si](C)(C)C)CC/C(C)=C(\F)CC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane?
The InChIKey is SPJUPLUGLYMVLT-ODOLIYHNSA-N. The full InChI is InChI=1S/C35H59FOSi/c1-27(18-20-31-34(6,7)32-22-25-35(31,8)37-32)15-14-16-30(36)29(3)19-17-28(2)21-24-33(4,5)23-12-13-26-38(9,10)11/h15,21,31-32H,14,16-20,22-26H2,1-11H3/b27-15+,28-21-,30-29-/t31-,32-,35+/m0/s1.
What are the key properties of [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane?
[(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane has a molecular weight of 542.94 g/mol, XLogP of 11.20, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z,11Z,15E)-12-fluoro-5,5,8,11,16-pentamethyl-18-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]octadeca-7,11,15-trien-2-ynyl]-trimethylsilane is sourced from PubChem (CID 10076031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).