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

C25H36F6O2Si — CID 87746716

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

5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol (PubChem CID 87746716) has the molecular formula C25H36F6O2Si and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol.

Molecular Properties

• Compound Name: 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
• PubChem CID: 87746716
• Molecular Formula: C25H36F6O2Si
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.24
• IUPAC Name: 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol
• SMILES: CC12CCCC(O[Si](C)(C)C(C)(C)C)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1
• InChI: InChI=1S/C25H36F6O2Si/c1-20(2,3)34(5,6)33-18-9-7-12-21(4)17(18)10-11-19(21)22(15-16-22)13-8-14-23(32,24(26,27)28)25(29,30)31/h11,17-18,32H,7,9-10,12-13,15-16H2,1-6H3
• InChIKey: XWJGUCLPVWDGRM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?

The IUPAC name of 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol (CID 87746716) is 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol.

What is the SMILES notation for 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?

The canonical SMILES for 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol is CC12CCCC(O[Si](C)(C)C(C)(C)C)C1CC=C2C1(CC#CC(O)(C(F)(F)F)C(F)(F)F)CC1.

What is the InChIKey of 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?

The InChIKey is XWJGUCLPVWDGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F6O2Si/c1-20(2,3)34(5,6)33-18-9-7-12-21(4)17(18)10-11-19(21)22(15-16-22)13-8-14-23(32,24(26,27)28)25(29,30)31/h11,17-18,32H,7,9-10,12-13,15-16H2,1-6H3.

What are the key properties of 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol?

5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol has a molecular weight of 510.64 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]cyclopropyl]-1,1,1-trifluoro-2-(trifluoromethyl)pent-3-yn-2-ol is sourced from PubChem (CID 87746716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).