[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate

C39H38F6O8 — CID 11585785

About [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate

[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate (PubChem CID 11585785) has the molecular formula C39H38F6O8 and a molecular weight of 748.71 g/mol. Its IUPAC name is [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
• PubChem CID: 11585785
• Molecular Formula: C39H38F6O8
• Molecular Weight: 748.71 g/mol
• Exact Mass: 748.25
• IUPAC Name: [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
• SMILES: CO[C@@](C(=O)OC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(=O)CC(C)C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C39H38F6O8/c1-29(2)28-33(46)51-27-25-32(53-35(48)37(50-4,39(43,44)45)31-22-16-13-17-23-31)24-18-10-8-6-5-7-9-11-19-26-52-34(47)36(49-3,38(40,41)42)30-20-14-12-15-21-30/h8,10-24,29,32H,25-28H2,1-4H3/b10-8+,19-11+,24-18+/t32-,36-,37-/m1/s1
• InChIKey: MCQCCDDBEWHHNH-GSRWVYSASA-N
• XLogP: 7.30
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.71
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate?

The IUPAC name of [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate (CID 11585785) is [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate.

What is the SMILES notation for [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate?

The canonical SMILES for [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate is CO[C@@](C(=O)OC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(=O)CC(C)C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate?

The InChIKey is MCQCCDDBEWHHNH-GSRWVYSASA-N. The full InChI is InChI=1S/C39H38F6O8/c1-29(2)28-33(46)51-27-25-32(53-35(48)37(50-4,39(43,44)45)31-22-16-13-17-23-31)24-18-10-8-6-5-7-9-11-19-26-52-34(47)36(49-3,38(40,41)42)30-20-14-12-15-21-30/h8,10-24,29,32H,25-28H2,1-4H3/b10-8+,19-11+,24-18+/t32-,36-,37-/m1/s1.

What are the key properties of [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate?

[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate has a molecular weight of 748.71 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate is sourced from PubChem (CID 11585785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).