4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one

C26H50O3Si2 — CID 70506581

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1/C=C/[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O3Si2/c1-13-14-15-16-21(28-30(9,10)25(3,4)5)17-18-22-20(2)23(27)19-24(22)29-31(11,12)26(6,7)8/h17-18,21-22,24H,2,13-16,19H2,1,3-12H3/b18-17+/t21-,22?,24?/m1/s1
InChIKeyIGKHFOHAYMJIQY-OTTBFPTFSA-N
MW466.86 g/mol
LogP8.05
Rot. Bonds10

About 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one (PubChem CID 70506581) has the molecular formula C26H50O3Si2 and a molecular weight of 466.86 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one
PubChem CID70506581
Molecular FormulaC26H50O3Si2
Molecular Weight466.86 g/mol
Exact Mass466.33
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1/C=C/[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O3Si2/c1-13-14-15-16-21(28-30(9,10)25(3,4)5)17-18-22-20(2)23(27)19-24(22)29-31(11,12)26(6,7)8/h17-18,21-22,24H,2,13-16,19H2,1,3-12H3/b18-17+/t21-,22?,24?/m1/s1
InChIKeyIGKHFOHAYMJIQY-OTTBFPTFSA-N
XLogP8.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.86
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one (CID 70506581) is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1/C=C/[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?
The InChIKey is IGKHFOHAYMJIQY-OTTBFPTFSA-N. The full InChI is InChI=1S/C26H50O3Si2/c1-13-14-15-16-21(28-30(9,10)25(3,4)5)17-18-22-20(2)23(27)19-24(22)29-31(11,12)26(6,7)8/h17-18,21-22,24H,2,13-16,19H2,1,3-12H3/b18-17+/t21-,22?,24?/m1/s1.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one has a molecular weight of 466.86 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 70506581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).