[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C77H96F12O15 — CID 10654103

IUPAC[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@@H](CCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C77H96F12O15/c1-7-8-9-10-11-12-13-17-20-35-46-61(103-68(93)72(97-5,76(84,85)86)57-40-29-23-30-41-57)62-49-50-63(102-62)64(104-69(94)73(98-6,77(87,88)89)58-42-31-24-32-43-58)48-47-59(100-66(91)70(95-3,74(78,79)80)55-36-25-21-26-37-55)44-33-18-15-14-16-19-34-45-60(52-54-51-53(2)99-65(54)90)101-67(92)71(96-4,75(81,82)83)56-38-27-22-28-39-56/h21-32,36-43,51,53,59-64H,7-20,33-35,44-50,52H2,1-6H3/t53-,59+,60+,61-,62+,63+,64+,70-,71-,72-,73-/m0/s1
InChIKeyDJYZTEUOESUDCG-DXLHPHQASA-N
MW1489.58 g/mol
LogP18.46
Rot. Bonds44

About [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10654103) has the molecular formula C77H96F12O15 and a molecular weight of 1489.58 g/mol. Its IUPAC name is [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10654103
Molecular FormulaC77H96F12O15
Molecular Weight1489.58 g/mol
Exact Mass1488.66
IUPAC Name[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@@H](CCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C77H96F12O15/c1-7-8-9-10-11-12-13-17-20-35-46-61(103-68(93)72(97-5,76(84,85)86)57-40-29-23-30-41-57)62-49-50-63(102-62)64(104-69(94)73(98-6,77(87,88)89)58-42-31-24-32-43-58)48-47-59(100-66(91)70(95-3,74(78,79)80)55-36-25-21-26-37-55)44-33-18-15-14-16-19-34-45-60(52-54-51-53(2)99-65(54)90)101-67(92)71(96-4,75(81,82)83)56-38-27-22-28-39-56/h21-32,36-43,51,53,59-64H,7-20,33-35,44-50,52H2,1-6H3/t53-,59+,60+,61-,62+,63+,64+,70-,71-,72-,73-/m0/s1
InChIKeyDJYZTEUOESUDCG-DXLHPHQASA-N
XLogP18.46
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.58
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10654103) is [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@@H](CCCCCCCCC[C@H](CC2=C[C@H](C)OC2=O)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)O1.
What is the InChIKey of [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is DJYZTEUOESUDCG-DXLHPHQASA-N. The full InChI is InChI=1S/C77H96F12O15/c1-7-8-9-10-11-12-13-17-20-35-46-61(103-68(93)72(97-5,76(84,85)86)57-40-29-23-30-41-57)62-49-50-63(102-62)64(104-69(94)73(98-6,77(87,88)89)58-42-31-24-32-43-58)48-47-59(100-66(91)70(95-3,74(78,79)80)55-36-25-21-26-37-55)44-33-18-15-14-16-19-34-45-60(52-54-51-53(2)99-65(54)90)101-67(92)71(96-4,75(81,82)83)56-38-27-22-28-39-56/h21-32,36-43,51,53,59-64H,7-20,33-35,44-50,52H2,1-6H3/t53-,59+,60+,61-,62+,63+,64+,70-,71-,72-,73-/m0/s1.
What are the key properties of [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1489.58 g/mol, XLogP of 18.46, 44 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,14R)-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,14-bis[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]pentadecan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).