(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol

C33H58F6O3Si2 — CID 86629405

About (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol

(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol (PubChem CID 86629405) has the molecular formula C33H58F6O3Si2 and a molecular weight of 672.98 g/mol. Its IUPAC name is (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol
• PubChem CID: 86629405
• Molecular Formula: C33H58F6O3Si2
• Molecular Weight: 672.98 g/mol
• Exact Mass: 672.38
• IUPAC Name: (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol
• SMILES: CC(C)(CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C
• InChI: InChI=1S/C33H58F6O3Si2/c1-27(2,3)44(11,12)41-25-16-13-22-30(7)24(25)17-18-26(30)29(6,20-14-19-28(4,5)42-43(8,9)10)21-15-23-31(40,32(34,35)36)33(37,38)39/h24-26,40H,13-14,16-22H2,1-12H3/t24-,25-,26+,29+,30-/m0/s1
• InChIKey: XPECUUKZGVJLDI-UUWZVNNASA-N
• XLogP: 10.65
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.98
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol?

The IUPAC name of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol (CID 86629405) is (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol is CC(C)(CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C.

What is the InChIKey of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol?

The InChIKey is XPECUUKZGVJLDI-UUWZVNNASA-N. The full InChI is InChI=1S/C33H58F6O3Si2/c1-27(2,3)44(11,12)41-25-16-13-22-30(7)24(25)17-18-26(30)29(6,20-14-19-28(4,5)42-43(8,9)10)21-15-23-31(40,32(34,35)36)33(37,38)39/h24-26,40H,13-14,16-22H2,1-12H3/t24-,25-,26+,29+,30-/m0/s1.

What are the key properties of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol?

(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol has a molecular weight of 672.98 g/mol, XLogP of 10.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-6,10-dimethyl-2-(trifluoromethyl)-10-trimethylsilyloxyundec-3-yn-2-ol is sourced from PubChem (CID 86629405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).