(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

C21H28F6O2Si — CID 54435186

About (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one

(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 54435186) has the molecular formula C21H28F6O2Si and a molecular weight of 454.53 g/mol. Its IUPAC name is (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

• Compound Name: (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
• PubChem CID: 54435186
• Molecular Formula: C21H28F6O2Si
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.18
• IUPAC Name: (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
• SMILES: CC(CC#CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C
• InChI: InChI=1S/C21H28F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h10,14,16H,7-9,11-12H2,1-5H3/t14?,16?,18-/m1/s1
• InChIKey: WKFRPIQCNVFHAQ-JFUPDXTOSA-N
• XLogP: 6.44
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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 (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?

The IUPAC name of (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 54435186) is (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one.

What is the SMILES notation for (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?

The canonical SMILES for (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is CC(CC#CC(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C.

What is the InChIKey of (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?

The InChIKey is WKFRPIQCNVFHAQ-JFUPDXTOSA-N. The full InChI is InChI=1S/C21H28F6O2Si/c1-14(15-10-11-16-17(28)9-7-12-18(15,16)2)8-6-13-19(20(22,23)24,21(25,26)27)29-30(3,4)5/h10,14,16H,7-9,11-12H2,1-5H3/t14?,16?,18-/m1/s1.

What are the key properties of (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one?

(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 454.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 54435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).