methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate

C28H46F10O5Si2 — CID 162538165

About methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate

methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate (PubChem CID 162538165) has the molecular formula C28H46F10O5Si2 and a molecular weight of 708.82 g/mol. Its IUPAC name is methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate
• PubChem CID: 162538165
• Molecular Formula: C28H46F10O5Si2
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.27
• IUPAC Name: methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate
• SMILES: COC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C(F)(F)C(F)(F)F)[C@@H](CC=O)O[Si](C(C)C)(C(C)C)C(C)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H46F10O5Si2/c1-16(2)44(17(3)4,20(9)25(29,30)27(33,34)35)42-22(12-13-24(40)41-11)23(14-15-39)43-45(18(5)6,19(7)8)21(10)26(31,32)28(36,37)38/h12-13,15-23H,14H2,1-11H3/b13-12+/t20?,21?,22-,23-/m1/s1
• InChIKey: PHPGJTKUTQHXOM-AUODIHOYSA-N
• XLogP: 9.78
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate?

The IUPAC name of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate (CID 162538165) is methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate.

What is the SMILES notation for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate?

The canonical SMILES for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate is COC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C(F)(F)C(F)(F)F)[C@@H](CC=O)O[Si](C(C)C)(C(C)C)C(C)C(F)(F)C(F)(F)F.

What is the InChIKey of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate?

The InChIKey is PHPGJTKUTQHXOM-AUODIHOYSA-N. The full InChI is InChI=1S/C28H46F10O5Si2/c1-16(2)44(17(3)4,20(9)25(29,30)27(33,34)35)42-22(12-13-24(40)41-11)23(14-15-39)43-45(18(5)6,19(7)8)21(10)26(31,32)28(36,37)38/h12-13,15-23H,14H2,1-11H3/b13-12+/t20?,21?,22-,23-/m1/s1.

What are the key properties of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate?

methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate has a molecular weight of 708.82 g/mol, XLogP of 9.78, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutan-2-yl-di(propan-2-yl)silyl]oxy]hept-2-enoate is sourced from PubChem (CID 162538165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).