tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane

C36H64O4Si2 — CID 102518307

IUPACtert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane
SMILESCC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC1OCCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O4Si2/c1-12-13-14-15-16-20-25-32(39-41(8,9)35(2,3)4)26-21-17-18-22-27-33(40-42(10,11)36(5,6)7)28-23-19-24-29-34-37-30-31-38-34/h13-14,16-23,26-27,32-34H,12,15,24-25,28-31H2,1-11H3/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t32-,33-/m0/s1
InChIKeyHRSNSOALFQBWJU-ABAKOTTJSA-N
MW617.08 g/mol
LogP10.84
Rot. Bonds18

About tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane

tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane (PubChem CID 102518307) has the molecular formula C36H64O4Si2 and a molecular weight of 617.08 g/mol. Its IUPAC name is tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane
PubChem CID102518307
Molecular FormulaC36H64O4Si2
Molecular Weight617.08 g/mol
Exact Mass616.43
IUPAC Nametert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane
SMILESCC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC1OCCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O4Si2/c1-12-13-14-15-16-20-25-32(39-41(8,9)35(2,3)4)26-21-17-18-22-27-33(40-42(10,11)36(5,6)7)28-23-19-24-29-34-37-30-31-38-34/h13-14,16-23,26-27,32-34H,12,15,24-25,28-31H2,1-11H3/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t32-,33-/m0/s1
InChIKeyHRSNSOALFQBWJU-ABAKOTTJSA-N
XLogP10.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.08
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane (CID 102518307) is tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane is CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC1OCCO1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane?
The InChIKey is HRSNSOALFQBWJU-ABAKOTTJSA-N. The full InChI is InChI=1S/C36H64O4Si2/c1-12-13-14-15-16-20-25-32(39-41(8,9)35(2,3)4)26-21-17-18-22-27-33(40-42(10,11)36(5,6)7)28-23-19-24-29-34-37-30-31-38-34/h13-14,16-23,26-27,32-34H,12,15,24-25,28-31H2,1-11H3/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t32-,33-/m0/s1.
What are the key properties of tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane?
tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane has a molecular weight of 617.08 g/mol, XLogP of 10.84, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3Z,6R,7E,9E,11Z,13S,15Z,18Z)-13-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-yl)henicosa-3,7,9,11,15,18-hexaen-6-yl]oxy-dimethylsilane is sourced from PubChem (CID 102518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).