2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

C26H49FO2Si — CID 174105767

About 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol

2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (PubChem CID 174105767) has the molecular formula C26H49FO2Si and a molecular weight of 440.76 g/mol. Its IUPAC name is 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

Molecular Properties

• Compound Name: 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
• PubChem CID: 174105767
• Molecular Formula: C26H49FO2Si
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.35
• IUPAC Name: 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
• SMILES: CC[Si](CC)(CC)OC(C)(C)CC[C@H](F)[C@@H](C)[C@H]1CC[C@H]2C(=CCO)CCC[C@]12C
• InChI: InChI=1S/C26H49FO2Si/c1-8-30(9-2,10-3)29-25(5,6)18-15-24(27)20(4)22-13-14-23-21(16-19-28)12-11-17-26(22,23)7/h16,20,22-24,28H,8-15,17-19H2,1-7H3/t20-,22+,23-,24-,26+/m0/s1
• InChIKey: IQTGVCQWYSCYIJ-ZNCFFGBLSA-N
• XLogP: 7.68
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	7.68
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?

The IUPAC name of 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol (CID 174105767) is 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol.

What is the SMILES notation for 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?

The canonical SMILES for 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is CC[Si](CC)(CC)OC(C)(C)CC[C@H](F)[C@@H](C)[C@H]1CC[C@H]2C(=CCO)CCC[C@]12C.

What is the InChIKey of 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?

The InChIKey is IQTGVCQWYSCYIJ-ZNCFFGBLSA-N. The full InChI is InChI=1S/C26H49FO2Si/c1-8-30(9-2,10-3)29-25(5,6)18-15-24(27)20(4)22-13-14-23-21(16-19-28)12-11-17-26(22,23)7/h16,20,22-24,28H,8-15,17-19H2,1-7H3/t20-,22+,23-,24-,26+/m0/s1.

What are the key properties of 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol?

2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol has a molecular weight of 440.76 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,7aR)-1-[(2S,3S)-3-fluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol is sourced from PubChem (CID 174105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).