tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate

C27H44F6O7Si2 — CID 21014921

About tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21014921) has the molecular formula C27H44F6O7Si2 and a molecular weight of 650.80 g/mol. Its IUPAC name is tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 21014921
• Molecular Formula: C27H44F6O7Si2
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.25
• IUPAC Name: tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CO[Si](C)(O[Si](OC)(OC)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C1CC2CC(C(=O)OC(C)(C)C)C1C2
• InChI: InChI=1S/C27H44F6O7Si2/c1-24(2,3)39-23(34)20-11-16-10-19(20)21(12-16)41(7,36-4)40-42(37-5,38-6)22-13-15-8-17(18(22)9-15)14-25(35,26(28,29)30)27(31,32)33/h15-22,35H,8-14H2,1-7H3
• InChIKey: XMKAXYFTLANCBQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 21014921) is tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate is CO[Si](C)(O[Si](OC)(OC)C1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C1CC2CC(C(=O)OC(C)(C)C)C1C2.

What is the InChIKey of tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XMKAXYFTLANCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F6O7Si2/c1-24(2,3)39-23(34)20-11-16-10-19(20)21(12-16)41(7,36-4)40-42(37-5,38-6)22-13-15-8-17(18(22)9-15)14-25(35,26(28,29)30)27(31,32)33/h15-22,35H,8-14H2,1-7H3.

What are the key properties of tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[dimethoxy-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]silyl]oxy-methoxy-methylsilyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).