1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone

C24H44F2OSi — CID 11112459

IUPAC1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone
SMILESCC(=O)[C@]12CCCCCCCCCCCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2
InChIInChI=1S/C24H44F2OSi/c1-20(27)24-17-15-13-11-9-7-5-6-8-10-12-14-16-21(24)18-22(19-24)28(25,26)23(2,3)4/h21-22H,5-19H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyJKZBHJWJMPIZPA-WMTXJRDZSA-N
MW414.70 g/mol
LogP8.61
Rot. Bonds2

About 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone

1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone (PubChem CID 11112459) has the molecular formula C24H44F2OSi and a molecular weight of 414.70 g/mol. Its IUPAC name is 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone
PubChem CID11112459
Molecular FormulaC24H44F2OSi
Molecular Weight414.70 g/mol
Exact Mass414.31
IUPAC Name1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone
SMILESCC(=O)[C@]12CCCCCCCCCCCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2
InChIInChI=1S/C24H44F2OSi/c1-20(27)24-17-15-13-11-9-7-5-6-8-10-12-14-16-21(24)18-22(19-24)28(25,26)23(2,3)4/h21-22H,5-19H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyJKZBHJWJMPIZPA-WMTXJRDZSA-N
XLogP8.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 58.61
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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Related Compounds

(3R,5R)-3-[fluoro-di(propan-2-yl)silyl]spiro[4.7]dodecan-12-one
CID 10805099
1-[(1R,3R)-3-[fluoro(dimethyl)silyl]cyclopentyl]-3,3-dimethylbutan-1-one
CID 10847914
(3R,5R)-3-[fluoro-di(propan-2-yl)silyl]spiro[4.6]undecan-11-one
CID 10851665
1-[(2R,3aS,7aS)-2-[fluoro-di(propan-2-yl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 15419447
1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 15419453
1-[(2R,3aS,7aS)-2-[tert-butyl(difluoro)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 15419454
1-[(2R,3aS,6aS)-6a-methyl-2-tri(propan-2-yl)silyl-1,2,3,4,5,6-hexahydropentalen-3a-yl]ethanone
CID 11809460
2,2,5,5-Tetramethyl-3-(trimethylsilylmethyl)cyclopentanone
CID 101624337
(2R,5S)-4,4-dimethyl-2-tri(propan-2-yl)silylspiro[4.4]nonan-9-one
CID 102247209
2-(2,2-Dimethylcyclopentyl)cyclopentadecan-1-one
CID 54040201
5,5,9-Trimethyl-1-trimethylsilyldecan-2-one
CID 56989741
(4S)-4-[[(1R)-1,2,2-trimethylcyclopentyl]methyl]hexadecan-2-one
CID 67693509

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone?
The IUPAC name of 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone (CID 11112459) is 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone.
What is the SMILES notation for 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone?
The canonical SMILES for 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone is CC(=O)[C@]12CCCCCCCCCCCCC[C@H]1C[C@@H]([Si](F)(F)C(C)(C)C)C2.
What is the InChIKey of 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone?
The InChIKey is JKZBHJWJMPIZPA-WMTXJRDZSA-N. The full InChI is InChI=1S/C24H44F2OSi/c1-20(27)24-17-15-13-11-9-7-5-6-8-10-12-14-16-21(24)18-22(19-24)28(25,26)23(2,3)4/h21-22H,5-19H2,1-4H3/t21-,22+,24+/m0/s1.
What are the key properties of 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone?
1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone has a molecular weight of 414.70 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone is sourced from PubChem (CID 11112459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).