tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane

C35H58O7Si — CID 11169511

IUPACtert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane
SMILESC=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@@H]6C(C)=CCO[C@H]6C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O7Si/c1-12-33(7)29(41-43(10,11)32(4,5)6)19-28-34(8,42-33)15-13-23-30(39-28)22(3)17-24-26(37-23)20-35(9)27(38-24)18-25-31(40-35)21(2)14-16-36-25/h12,14,22-31H,1,13,15-20H2,2-11H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31-,33+,34-,35+/m1/s1
InChIKeyYUHBFBHPBADFDV-HIXFWSJISA-N
MW618.93 g/mol
LogP6.89
Rot. Bonds3

About tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane (PubChem CID 11169511) has the molecular formula C35H58O7Si and a molecular weight of 618.93 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane
PubChem CID11169511
Molecular FormulaC35H58O7Si
Molecular Weight618.93 g/mol
Exact Mass618.40
IUPAC Nametert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane
SMILESC=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@@H]6C(C)=CCO[C@H]6C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O7Si/c1-12-33(7)29(41-43(10,11)32(4,5)6)19-28-34(8,42-33)15-13-23-30(39-28)22(3)17-24-26(37-23)20-35(9)27(38-24)18-25-31(40-35)21(2)14-16-36-25/h12,14,22-31H,1,13,15-20H2,2-11H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31-,33+,34-,35+/m1/s1
InChIKeyYUHBFBHPBADFDV-HIXFWSJISA-N
XLogP6.89
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane (CID 11169511) is tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane is C=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@@H]6C(C)=CCO[C@H]6C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane?
The InChIKey is YUHBFBHPBADFDV-HIXFWSJISA-N. The full InChI is InChI=1S/C35H58O7Si/c1-12-33(7)29(41-43(10,11)32(4,5)6)19-28-34(8,42-33)15-13-23-30(39-28)22(3)17-24-26(37-23)20-35(9)27(38-24)18-25-31(40-35)21(2)14-16-36-25/h12,14,22-31H,1,13,15-20H2,2-11H3/t22-,23+,24+,25+,26-,27-,28+,29-,30-,31-,33+,34-,35+/m1/s1.
What are the key properties of tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane has a molecular weight of 618.93 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,6R,8S,9R,11S,13R,14R,16S,18R,20S,25R,27S)-8-ethenyl-6,8,14,24,27-pentamethyl-2,7,12,17,21,26-hexaoxahexacyclo[14.12.0.03,13.06,11.018,27.020,25]octacos-23-en-9-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11169511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).