[(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C25H40F2O2Si — CID 15724661

About [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15724661) has the molecular formula C25H40F2O2Si and a molecular weight of 438.68 g/mol. Its IUPAC name is [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 15724661
• Molecular Formula: C25H40F2O2Si
• Molecular Weight: 438.68 g/mol
• Exact Mass: 438.28
• IUPAC Name: [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCC[C@@H]1[C@H]2C[C@@H](OCc3ccccc3)C(F)(F)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H40F2O2Si/c1-7-8-14-19-20-15-23(28-17-18-12-10-9-11-13-18)25(26,27)21(20)16-22(19)29-30(5,6)24(2,3)4/h9-13,19-23H,7-8,14-17H2,1-6H3/t19-,20-,21+,22-,23-/m1/s1
• InChIKey: FJKCZAVGYOZZQI-XNBWIAOKSA-N
• XLogP: 7.44
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.68
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 15724661) is [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is CCCC[C@@H]1[C@H]2C[C@@H](OCc3ccccc3)C(F)(F)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is FJKCZAVGYOZZQI-XNBWIAOKSA-N. The full InChI is InChI=1S/C25H40F2O2Si/c1-7-8-14-19-20-15-23(28-17-18-12-10-9-11-13-18)25(26,27)21(20)16-22(19)29-30(5,6)24(2,3)4/h9-13,19-23H,7-8,14-17H2,1-6H3/t19-,20-,21+,22-,23-/m1/s1.

What are the key properties of [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

[(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 438.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,3aR,5R,6aS)-3-butyl-6,6-difluoro-5-phenylmethoxy-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15724661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).