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

C24H43F3OSi — CID 57172869

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(=CCCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)F
InChIInChI=1S/C24H43F3OSi/c1-17(11-9-12-18(2)24(25,26)27)19-14-15-20-21(13-10-16-23(19,20)6)28-29(7,8)22(3,4)5/h12,17,19-21H,9-11,13-16H2,1-8H3/t17?,19-,20+,21+,23-/m1/s1
InChIKeyPRMIZUQBSFFTEM-DBDYQDPBSA-N
MW432.69 g/mol
LogP8.52
Rot. Bonds6

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

[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57172869) has the molecular formula C24H43F3OSi and a molecular weight of 432.69 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID57172869
Molecular FormulaC24H43F3OSi
Molecular Weight432.69 g/mol
Exact Mass432.30
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(=CCCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)F
InChIInChI=1S/C24H43F3OSi/c1-17(11-9-12-18(2)24(25,26)27)19-14-15-20-21(13-10-16-23(19,20)6)28-29(7,8)22(3,4)5/h12,17,19-21H,9-11,13-16H2,1-8H3/t17?,19-,20+,21+,23-/m1/s1
InChIKeyPRMIZUQBSFFTEM-DBDYQDPBSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.52
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)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 57172869) is [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-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)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(=CCCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)C(F)(F)F.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PRMIZUQBSFFTEM-DBDYQDPBSA-N. The full InChI is InChI=1S/C24H43F3OSi/c1-17(11-9-12-18(2)24(25,26)27)19-14-15-20-21(13-10-16-23(19,20)6)28-29(7,8)22(3,4)5/h12,17,19-21H,9-11,13-16H2,1-8H3/t17?,19-,20+,21+,23-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 432.69 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-(7,7,7-trifluoro-6-methylhept-5-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).