[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C24H44F2OSi — CID 174105696

IUPAC[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C)CC(F)(F)CC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H44F2OSi/c1-17(2)15-24(25,26)16-18(3)19-12-13-20-21(11-10-14-23(19,20)7)27-28(8,9)22(4,5)6/h18-21H,1,10-16H2,2-9H3/t18?,19-,20+,21+,23-/m1/s1
InChIKeyRZTUFEGYNHBXHZ-CYVPJEJKSA-N
MW414.70 g/mol
LogP8.22
Rot. Bonds7

About [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 174105696) has the molecular formula C24H44F2OSi and a molecular weight of 414.70 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID174105696
Molecular FormulaC24H44F2OSi
Molecular Weight414.70 g/mol
Exact Mass414.31
IUPAC Name[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(C)CC(F)(F)CC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H44F2OSi/c1-17(2)15-24(25,26)16-18(3)19-12-13-20-21(11-10-14-23(19,20)7)27-28(8,9)22(4,5)6/h18-21H,1,10-16H2,2-9H3/t18?,19-,20+,21+,23-/m1/s1
InChIKeyRZTUFEGYNHBXHZ-CYVPJEJKSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 174105696) is [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is C=C(C)CC(F)(F)CC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RZTUFEGYNHBXHZ-CYVPJEJKSA-N. The full InChI is InChI=1S/C24H44F2OSi/c1-17(2)15-24(25,26)16-18(3)19-12-13-20-21(11-10-14-23(19,20)7)27-28(8,9)22(4,5)6/h18-21H,1,10-16H2,2-9H3/t18?,19-,20+,21+,23-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 414.70 g/mol, XLogP of 8.22, 7 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-(4,4-difluoro-6-methylhept-6-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174105696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).