[(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C39H42F6O6 — CID 46913941

About [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 46913941) has the molecular formula C39H42F6O6 and a molecular weight of 720.75 g/mol. Its IUPAC name is [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 46913941
• Molecular Formula: C39H42F6O6
• Molecular Weight: 720.75 g/mol
• Exact Mass: 720.29
• IUPAC Name: [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@@H](C/C=C/[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C1CCCCC1)CCc1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C39H42F6O6/c1-48-36(38(40,41)42,30-20-11-5-12-21-30)34(46)50-32(27-26-28-16-7-3-8-17-28)24-15-25-33(29-18-9-4-10-19-29)51-35(47)37(49-2,39(43,44)45)31-22-13-6-14-23-31/h3,5-8,11-17,20-23,25,29,32-33H,4,9-10,18-19,24,26-27H2,1-2H3/b25-15+/t32-,33-,36-,37-/m0/s1
• InChIKey: IZLRVKCROIHXOO-HLJFVMTHSA-N
• XLogP: 9.18
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.75
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 46913941) is [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H](C/C=C/[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C1CCCCC1)CCc1ccccc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is IZLRVKCROIHXOO-HLJFVMTHSA-N. The full InChI is InChI=1S/C39H42F6O6/c1-48-36(38(40,41)42,30-20-11-5-12-21-30)34(46)50-32(27-26-28-16-7-3-8-17-28)24-15-25-33(29-18-9-4-10-19-29)51-35(47)37(49-2,39(43,44)45)31-22-13-6-14-23-31/h3,5-8,11-17,20-23,25,29,32-33H,4,9-10,18-19,24,26-27H2,1-2H3/b25-15+/t32-,33-,36-,37-/m0/s1.

What are the key properties of [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 720.75 g/mol, XLogP of 9.18, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,7R)-7-cyclohexyl-1-phenyl-7-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-5-en-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 46913941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).