bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate

C26H36F12O5Si — CID 101338554

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate (PubChem CID 101338554) has the molecular formula C26H36F12O5Si and a molecular weight of 684.63 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
• PubChem CID: 101338554
• Molecular Formula: C26H36F12O5Si
• Molecular Weight: 684.63 g/mol
• Exact Mass: 684.21
• IUPAC Name: bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate
• SMILES: CC(C)[Si](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)(C(C)C)C(C)C
• InChI: InChI=1S/C26H36F12O5Si/c1-12(2)44(13(3)4,14(5)6)43-22-9-8-15(17(39)41-19(23(27,28)29)24(30,31)32)10-21(22,7)11-16(22)18(40)42-20(25(33,34)35)26(36,37)38/h12-16,19-20H,8-11H2,1-7H3/t15-,16-,21-,22-/m1/s1
• InChIKey: IEXXWEVZDXJDJF-AHWCRGGASA-N
• XLogP: 8.82
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.63
LogP ≤ 5	8.82
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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate (CID 101338554) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate is CC(C)[Si](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)(C(C)C)C(C)C.

What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate?

The InChIKey is IEXXWEVZDXJDJF-AHWCRGGASA-N. The full InChI is InChI=1S/C26H36F12O5Si/c1-12(2)44(13(3)4,14(5)6)43-22-9-8-15(17(39)41-19(23(27,28)29)24(30,31)32)10-21(22,7)11-16(22)18(40)42-20(25(33,34)35)26(36,37)38/h12-16,19-20H,8-11H2,1-7H3/t15-,16-,21-,22-/m1/s1.

What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate?

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) (1R,3R,6R,7S)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate has a molecular weight of 684.63 g/mol, XLogP of 8.82, 9 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)-1-methyl-6-tri(propan-2-yl)silyloxybicyclo[4.2.0]octane-3,7-dicarboxylate is sourced from PubChem (CID 101338554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).