7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol

C25H38F6O2Si — CID 142635078

IUPAC7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
SMILESCC(C=CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C
InChIInChI=1S/C25H38F6O2Si/c1-17(11-8-9-16-23(32,24(26,27)28)25(29,30)31)18-13-14-19-20(12-10-15-22(18,19)5)33-34(6,7)21(2,3)4/h8,11,17-20,32H,10,12-15H2,1-7H3
InChIKeyHLQWUESUJNWOCH-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.64
Rot. Bonds4

About 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol

7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (PubChem CID 142635078) has the molecular formula C25H38F6O2Si and a molecular weight of 512.65 g/mol. Its IUPAC name is 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.

Molecular Properties

Compound Name7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
PubChem CID142635078
Molecular FormulaC25H38F6O2Si
Molecular Weight512.65 g/mol
Exact Mass512.25
IUPAC Name7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol
SMILESCC(C=CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C
InChIInChI=1S/C25H38F6O2Si/c1-17(11-8-9-16-23(32,24(26,27)28)25(29,30)31)18-13-14-19-20(12-10-15-22(18,19)5)33-34(6,7)21(2,3)4/h8,11,17-20,32H,10,12-15H2,1-7H3
InChIKeyHLQWUESUJNWOCH-UHFFFAOYSA-N
XLogP7.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol (CID 142635078) is 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol.
What is the SMILES notation for 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The canonical SMILES for 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is CC(C=CC#CC(O)(C(F)(F)F)C(F)(F)F)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C.
What is the InChIKey of 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
The InChIKey is HLQWUESUJNWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F6O2Si/c1-17(11-8-9-16-23(32,24(26,27)28)25(29,30)31)18-13-14-19-20(12-10-15-22(18,19)5)33-34(6,7)21(2,3)4/h8,11,17-20,32H,10,12-15H2,1-7H3.
What are the key properties of 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol?
7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol has a molecular weight of 512.65 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)oct-5-en-3-yn-2-ol is sourced from PubChem (CID 142635078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).