1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone

C15H26F2OSi — CID 15419454

IUPAC1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2
InChIInChI=1S/C15H26F2OSi/c1-11(18)15-8-6-5-7-12(15)9-13(10-15)19(16,17)14(2,3)4/h12-13H,5-10H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyWLLJOJZMVBMAAF-GZBFAFLISA-N
MW288.45 g/mol
LogP5.10
Rot. Bonds2

About 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone

1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (PubChem CID 15419454) has the molecular formula C15H26F2OSi and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
PubChem CID15419454
Molecular FormulaC15H26F2OSi
Molecular Weight288.45 g/mol
Exact Mass288.17
IUPAC Name1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2
InChIInChI=1S/C15H26F2OSi/c1-11(18)15-8-6-5-7-12(15)9-13(10-15)19(16,17)14(2,3)4/h12-13H,5-10H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyWLLJOJZMVBMAAF-GZBFAFLISA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (CID 15419454) is 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The InChIKey is WLLJOJZMVBMAAF-GZBFAFLISA-N. The full InChI is InChI=1S/C15H26F2OSi/c1-11(18)15-8-6-5-7-12(15)9-13(10-15)19(16,17)14(2,3)4/h12-13H,5-10H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone has a molecular weight of 288.45 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is sourced from PubChem (CID 15419454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).