(2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

C23H31F5O3Si — CID 134918225

About (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate

(2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 134918225) has the molecular formula C23H31F5O3Si and a molecular weight of 478.57 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
• PubChem CID: 134918225
• Molecular Formula: C23H31F5O3Si
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.20
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@@]1(C)C[C@@H]2C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H31F5O3Si/c1-21(2,3)32(5,6)31-23-11-9-7-8-10-22(23,4)12-13(23)20(29)30-19-17(27)15(25)14(24)16(26)18(19)28/h13H,7-12H2,1-6H3/t13-,22+,23+/m1/s1
• InChIKey: HNSVHEFCKYGPST-KNWAOAHBSA-N
• XLogP: 7.04
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate (CID 134918225) is (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate is CC(C)(C)[Si](C)(C)O[C@]12CCCCC[C@@]1(C)C[C@@H]2C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

The InChIKey is HNSVHEFCKYGPST-KNWAOAHBSA-N. The full InChI is InChI=1S/C23H31F5O3Si/c1-21(2,3)32(5,6)31-23-11-9-7-8-10-22(23,4)12-13(23)20(29)30-19-17(27)15(25)14(24)16(26)18(19)28/h13H,7-12H2,1-6H3/t13-,22+,23+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate?

(2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 134918225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).