[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

C20H38F2OSi — CID 70995406

IUPAC[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]12
InChIInChI=1S/C20H38F2OSi/c1-6-24(7-2,8-3)23-18-10-9-13-20(5)16(11-12-17(18)20)15(4)14-19(21)22/h15-19H,6-14H2,1-5H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyUOOZLFHNHQKZBI-PKRADWSKSA-N
MW360.61 g/mol
LogP6.88
Rot. Bonds8

About [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 70995406) has the molecular formula C20H38F2OSi and a molecular weight of 360.61 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
PubChem CID70995406
Molecular FormulaC20H38F2OSi
Molecular Weight360.61 g/mol
Exact Mass360.27
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]12
InChIInChI=1S/C20H38F2OSi/c1-6-24(7-2,8-3)23-18-10-9-13-20(5)16(11-12-17(18)20)15(4)14-19(21)22/h15-19H,6-14H2,1-5H3/t15-,16-,17+,18+,20-/m1/s1
InChIKeyUOOZLFHNHQKZBI-PKRADWSKSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 70995406) is [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CC(F)F)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is UOOZLFHNHQKZBI-PKRADWSKSA-N. The full InChI is InChI=1S/C20H38F2OSi/c1-6-24(7-2,8-3)23-18-10-9-13-20(5)16(11-12-17(18)20)15(4)14-19(21)22/h15-19H,6-14H2,1-5H3/t15-,16-,17+,18+,20-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 360.61 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 70995406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).