(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol

C22H35F3O2Si2 — CID 10789472

IUPAC(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(F)(F)F)C(=C1)CCC[C@@]2(O)C#C[Si](C)(C)C
InChIInChI=1S/C22H35F3O2Si2/c1-19(2,3)29(7,8)27-18-11-13-21(22(23,24)25)17(16-18)10-9-12-20(21,26)14-15-28(4,5)6/h11,16,26H,9-10,12-13H2,1-8H3/t20-,21-/m1/s1
InChIKeyJCVKVOWKFYKGFJ-NHCUHLMSSA-N
MW444.69 g/mol
LogP6.57
Rot. Bonds2

About (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol

(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol (PubChem CID 10789472) has the molecular formula C22H35F3O2Si2 and a molecular weight of 444.69 g/mol. Its IUPAC name is (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol
PubChem CID10789472
Molecular FormulaC22H35F3O2Si2
Molecular Weight444.69 g/mol
Exact Mass444.21
IUPAC Name(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(F)(F)F)C(=C1)CCC[C@@]2(O)C#C[Si](C)(C)C
InChIInChI=1S/C22H35F3O2Si2/c1-19(2,3)29(7,8)27-18-11-13-21(22(23,24)25)17(16-18)10-9-12-20(21,26)14-15-28(4,5)6/h11,16,26H,9-10,12-13H2,1-8H3/t20-,21-/m1/s1
InChIKeyJCVKVOWKFYKGFJ-NHCUHLMSSA-N
XLogP6.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.57
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 (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol (CID 10789472) is (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol is CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C(F)(F)F)C(=C1)CCC[C@@]2(O)C#C[Si](C)(C)C.
What is the InChIKey of (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol?
The InChIKey is JCVKVOWKFYKGFJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H35F3O2Si2/c1-19(2,3)29(7,8)27-18-11-13-21(22(23,24)25)17(16-18)10-9-12-20(21,26)14-15-28(4,5)6/h11,16,26H,9-10,12-13H2,1-8H3/t20-,21-/m1/s1.
What are the key properties of (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol?
(1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol has a molecular weight of 444.69 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-1-(2-trimethylsilylethynyl)-2,3,4,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 10789472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).