6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

C24H42F6O2Si — CID 89059879

IUPAC6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H42F6O2Si/c1-6-33(7-2,8-3)32-20-12-10-15-21(5)18(13-14-19(20)21)17(4)11-9-16-22(31,23(25,26)27)24(28,29)30/h17-20,31H,6-16H2,1-5H3/t17?,18-,19?,20+,21-/m1/s1
InChIKeyODGDBKGHXWWAQX-YCHQTSKFSA-N
MW504.67 g/mol
LogP8.26
Rot. Bonds10

About 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol

6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (PubChem CID 89059879) has the molecular formula C24H42F6O2Si and a molecular weight of 504.67 g/mol. Its IUPAC name is 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.

Molecular Properties

Compound Name6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
PubChem CID89059879
Molecular FormulaC24H42F6O2Si
Molecular Weight504.67 g/mol
Exact Mass504.29
IUPAC Name6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H42F6O2Si/c1-6-33(7-2,8-3)32-20-12-10-15-21(5)18(13-14-19(20)21)17(4)11-9-16-22(31,23(25,26)27)24(28,29)30/h17-20,31H,6-16H2,1-5H3/t17?,18-,19?,20+,21-/m1/s1
InChIKeyODGDBKGHXWWAQX-YCHQTSKFSA-N
XLogP8.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The IUPAC name of 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol (CID 89059879) is 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol.
What is the SMILES notation for 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The canonical SMILES for 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is CC[Si](CC)(CC)O[C@H]1CCC[C@@]2(C)C1CC[C@@H]2C(C)CCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
The InChIKey is ODGDBKGHXWWAQX-YCHQTSKFSA-N. The full InChI is InChI=1S/C24H42F6O2Si/c1-6-33(7-2,8-3)32-20-12-10-15-21(5)18(13-14-19(20)21)17(4)11-9-16-22(31,23(25,26)27)24(28,29)30/h17-20,31H,6-16H2,1-5H3/t17?,18-,19?,20+,21-/m1/s1.
What are the key properties of 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol?
6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol has a molecular weight of 504.67 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol is sourced from PubChem (CID 89059879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).