ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

C25H42F4O3Si — CID 174105777

About ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate

ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (PubChem CID 174105777) has the molecular formula C25H42F4O3Si and a molecular weight of 494.69 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
• PubChem CID: 174105777
• Molecular Formula: C25H42F4O3Si
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.28
• IUPAC Name: ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\CCC[C@]2(C)[C@@H](C(C)CCCC(O[Si](C)(C)C)(C(F)F)C(F)F)CC[C@@H]12
• InChI: InChI=1S/C25H42F4O3Si/c1-7-31-21(30)16-18-11-9-14-24(3)19(12-13-20(18)24)17(2)10-8-15-25(22(26)27,23(28)29)32-33(4,5)6/h16-17,19-20,22-23H,7-15H2,1-6H3/b18-16+/t17?,19-,20+,24-/m1/s1
• InChIKey: HSHHQAPWMXSWGI-AFHOJAIVSA-N
• XLogP: 7.62
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate (CID 174105777) is ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is CCOC(=O)/C=C1\CCC[C@]2(C)[C@@H](C(C)CCCC(O[Si](C)(C)C)(C(F)F)C(F)F)CC[C@@H]12.

What is the InChIKey of ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?

The InChIKey is HSHHQAPWMXSWGI-AFHOJAIVSA-N. The full InChI is InChI=1S/C25H42F4O3Si/c1-7-31-21(30)16-18-11-9-14-24(3)19(12-13-20(18)24)17(2)10-8-15-25(22(26)27,23(28)29)32-33(4,5)6/h16-17,19-20,22-23H,7-15H2,1-6H3/b18-16+/t17?,19-,20+,24-/m1/s1.

What are the key properties of ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate?

ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate has a molecular weight of 494.69 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(1R,3aS,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate is sourced from PubChem (CID 174105777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).