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

C12H20F2OSi — CID 15419453

IUPAC1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](C)(F)F)C2
InChIInChI=1S/C12H20F2OSi/c1-9(15)12-6-4-3-5-10(12)7-11(8-12)16(2,13)14/h10-11H,3-8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyGAUQHFRHVZLSPW-QJPTWQEYSA-N
MW246.37 g/mol
LogP3.93
Rot. Bonds2

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

1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (PubChem CID 15419453) has the molecular formula C12H20F2OSi and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
PubChem CID15419453
Molecular FormulaC12H20F2OSi
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](C)(F)F)C2
InChIInChI=1S/C12H20F2OSi/c1-9(15)12-6-4-3-5-10(12)7-11(8-12)16(2,13)14/h10-11H,3-8H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyGAUQHFRHVZLSPW-QJPTWQEYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.93
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-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone (CID 15419453) is 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1C[C@@H]([Si](C)(F)F)C2.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
The InChIKey is GAUQHFRHVZLSPW-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H20F2OSi/c1-9(15)12-6-4-3-5-10(12)7-11(8-12)16(2,13)14/h10-11H,3-8H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone?
1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone has a molecular weight of 246.37 g/mol, XLogP of 3.93, 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-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone is sourced from PubChem (CID 15419453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).