[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H29F3O6 — CID 101461211

About [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 101461211) has the molecular formula C25H29F3O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 101461211
• Molecular Formula: C25H29F3O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19
• IUPAC Name: [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: COC(=O)CCc1ccc(/C=C/CCC[C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)o1
• InChI: InChI=1S/C25H29F3O6/c1-18(10-6-4-9-13-20-14-15-21(34-20)16-17-22(29)31-2)33-23(30)24(32-3,25(26,27)28)19-11-7-5-8-12-19/h5,7-9,11-15,18H,4,6,10,16-17H2,1-3H3/b13-9+/t18-,24+/m0/s1
• InChIKey: JVKIAJUPLKFZPL-IPPGUWHGSA-N
• XLogP: 5.60
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 101461211) is [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(=O)CCc1ccc(/C=C/CCC[C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)o1.

What is the InChIKey of [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is JVKIAJUPLKFZPL-IPPGUWHGSA-N. The full InChI is InChI=1S/C25H29F3O6/c1-18(10-6-4-9-13-20-14-15-21(34-20)16-17-22(29)31-2)33-23(30)24(32-3,25(26,27)28)19-11-7-5-8-12-19/h5,7-9,11-15,18H,4,6,10,16-17H2,1-3H3/b13-9+/t18-,24+/m0/s1.

What are the key properties of [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 482.50 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-[5-(3-methoxy-3-oxopropyl)furan-2-yl]hept-6-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 101461211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).