bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate

C23H30F12O5Si — CID 135003343

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate (PubChem CID 135003343) has the molecular formula C23H30F12O5Si and a molecular weight of 642.55 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate.

Molecular Properties

• Compound Name: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
• PubChem CID: 135003343
• Molecular Formula: C23H30F12O5Si
• Molecular Weight: 642.55 g/mol
• Exact Mass: 642.17
• IUPAC Name: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@H](C(=O)OC(C(F)(F)F)C(F)(F)F)C[C@]1(C)C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H30F12O5Si/c1-17(2,3)41(5,6)40-19-8-7-11(13(36)38-15(20(24,25)26)21(27,28)29)9-18(19,4)10-12(19)14(37)39-16(22(30,31)32)23(33,34)35/h11-12,15-16H,7-10H2,1-6H3/t11-,12-,18-,19-/m1/s1
• InChIKey: GLNVWLSCMLNFEQ-DPUOIFSFSA-N
• XLogP: 7.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.55
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?

The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate (CID 135003343) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate.

What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?

The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate is CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@H](C(=O)OC(C(F)(F)F)C(F)(F)F)C[C@]1(C)C[C@@H]2C(=O)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?

The InChIKey is GLNVWLSCMLNFEQ-DPUOIFSFSA-N. The full InChI is InChI=1S/C23H30F12O5Si/c1-17(2,3)41(5,6)40-19-8-7-11(13(36)38-15(20(24,25)26)21(27,28)29)9-18(19,4)10-12(19)14(37)39-16(22(30,31)32)23(33,34)35/h11-12,15-16H,7-10H2,1-6H3/t11-,12-,18-,19-/m1/s1.

What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate?

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate has a molecular weight of 642.55 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-3,7-dicarboxylate is sourced from PubChem (CID 135003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).