(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid

C32H34F6O8 — CID 24800546

About (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid

(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid (PubChem CID 24800546) has the molecular formula C32H34F6O8 and a molecular weight of 660.60 g/mol. Its IUPAC name is (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid.

Molecular Properties

• Compound Name: (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
• PubChem CID: 24800546
• Molecular Formula: C32H34F6O8
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.22
• IUPAC Name: (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
• SMILES: CCCC[C@H](C#C[C@H](CCCC(=O)O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C32H34F6O8/c1-4-5-17-24(45-27(41)29(43-2,31(33,34)35)22-13-8-6-9-14-22)20-21-25(18-12-19-26(39)40)46-28(42)30(44-3,32(36,37)38)23-15-10-7-11-16-23/h6-11,13-16,24-25H,4-5,12,17-19H2,1-3H3,(H,39,40)/t24-,25+,29-,30-/m1/s1
• InChIKey: OWCFCTKVMOEVDY-LPKQAODOSA-N
• XLogP: 6.47
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid?

The IUPAC name of (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid (CID 24800546) is (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid.

What is the SMILES notation for (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid?

The canonical SMILES for (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid is CCCC[C@H](C#C[C@H](CCCC(=O)O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid?

The InChIKey is OWCFCTKVMOEVDY-LPKQAODOSA-N. The full InChI is InChI=1S/C32H34F6O8/c1-4-5-17-24(45-27(41)29(43-2,31(33,34)35)22-13-8-6-9-14-22)20-21-25(18-12-19-26(39)40)46-28(42)30(44-3,32(36,37)38)23-15-10-7-11-16-23/h6-11,13-16,24-25H,4-5,12,17-19H2,1-3H3,(H,39,40)/t24-,25+,29-,30-/m1/s1.

What are the key properties of (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid?

(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid has a molecular weight of 660.60 g/mol, XLogP of 6.47, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid is sourced from PubChem (CID 24800546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).