tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane

C30H58F2O2Si2 — CID 151650976

IUPACtert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane
SMILESCCCC[C@H](C)C[C@@H](/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC2CCC(F)(F)C21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58F2O2Si2/c1-13-14-15-22(2)20-24(33-35(9,10)28(3,4)5)16-17-25-26(34-36(11,12)29(6,7)8)21-23-18-19-30(31,32)27(23)25/h16-17,22-27H,13-15,18-21H2,1-12H3/b17-16+/t22-,23?,24+,25?,26?,27?/m0/s1
InChIKeyQUMUELZGBOFFMQ-ZTKUDADJSA-N
MW544.96 g/mol
LogP10.22
Rot. Bonds11

About tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane

tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane (PubChem CID 151650976) has the molecular formula C30H58F2O2Si2 and a molecular weight of 544.96 g/mol. Its IUPAC name is tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane
PubChem CID151650976
Molecular FormulaC30H58F2O2Si2
Molecular Weight544.96 g/mol
Exact Mass544.39
IUPAC Nametert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane
SMILESCCCC[C@H](C)C[C@@H](/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC2CCC(F)(F)C21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58F2O2Si2/c1-13-14-15-22(2)20-24(33-35(9,10)28(3,4)5)16-17-25-26(34-36(11,12)29(6,7)8)21-23-18-19-30(31,32)27(23)25/h16-17,22-27H,13-15,18-21H2,1-12H3/b17-16+/t22-,23?,24+,25?,26?,27?/m0/s1
InChIKeyQUMUELZGBOFFMQ-ZTKUDADJSA-N
XLogP10.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane (CID 151650976) is tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane is CCCC[C@H](C)C[C@@H](/C=C/C1C(O[Si](C)(C)C(C)(C)C)CC2CCC(F)(F)C21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane?
The InChIKey is QUMUELZGBOFFMQ-ZTKUDADJSA-N. The full InChI is InChI=1S/C30H58F2O2Si2/c1-13-14-15-22(2)20-24(33-35(9,10)28(3,4)5)16-17-25-26(34-36(11,12)29(6,7)8)21-23-18-19-30(31,32)27(23)25/h16-17,22-27H,13-15,18-21H2,1-12H3/b17-16+/t22-,23?,24+,25?,26?,27?/m0/s1.
What are the key properties of tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane has a molecular weight of 544.96 g/mol, XLogP of 10.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,3S,5S)-1-[2-[tert-butyl(dimethyl)silyl]oxy-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]-5-methylnon-1-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 151650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).