[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C75H92F12O15 — CID 10630347

IUPAC[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-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](CCCCCCC[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/C75H92F12O15/c1-7-8-9-10-11-12-13-14-18-33-44-59(101-66(91)70(95-5,74(82,83)84)55-38-27-21-28-39-55)60-47-48-61(100-60)62(102-67(92)71(96-6,75(85,86)87)56-40-29-22-30-41-56)46-45-57(98-64(89)68(93-3,72(76,77)78)53-34-23-19-24-35-53)42-31-16-15-17-32-43-58(50-52-49-51(2)97-63(52)88)99-65(90)69(94-4,73(79,80)81)54-36-25-20-26-37-54/h19-30,34-41,49,51,57-62H,7-18,31-33,42-48,50H2,1-6H3/t51-,57+,58+,59+,60+,61+,62+,68+,69+,70+,71+/m0/s1
InChIKeyJBOUGSFHZMYHHL-NWSZBWOUSA-N
MW1461.52 g/mol
LogP17.68
Rot. Bonds42

About [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10630347) has the molecular formula C75H92F12O15 and a molecular weight of 1461.52 g/mol. Its IUPAC name is [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10630347
Molecular FormulaC75H92F12O15
Molecular Weight1461.52 g/mol
Exact Mass1460.62
IUPAC Name[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-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](CCCCCCC[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/C75H92F12O15/c1-7-8-9-10-11-12-13-14-18-33-44-59(101-66(91)70(95-5,74(82,83)84)55-38-27-21-28-39-55)60-47-48-61(100-60)62(102-67(92)71(96-6,75(85,86)87)56-40-29-22-30-41-56)46-45-57(98-64(89)68(93-3,72(76,77)78)53-34-23-19-24-35-53)42-31-16-15-17-32-43-58(50-52-49-51(2)97-63(52)88)99-65(90)69(94-4,73(79,80)81)54-36-25-20-26-37-54/h19-30,34-41,49,51,57-62H,7-18,31-33,42-48,50H2,1-6H3/t51-,57+,58+,59+,60+,61+,62+,68+,69+,70+,71+/m0/s1
InChIKeyJBOUGSFHZMYHHL-NWSZBWOUSA-N
XLogP17.68
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.52
LogP ≤ 517.68
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,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(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
[(1R)-1-[(2R,5R)-5-[(1R,4S)-4-[(2S,5R)-5-[9-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]nonyl]oxolan-2-yl]-1,4-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]butyl]oxolan-2-yl]undecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10011654
[(2R)-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-9-[(2R,5S)-5-[(4S,7R)-7-[(2R,5R)-5-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]nonan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10418676
[(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1S)-11-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11766518
[(1S,5S)-1-[(2R,5R)-5-[(4R,7S)-7-[(2S,5R)-5-[9-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]nonyl]oxolan-2-yl]-1,3-dioxepan-4-yl]oxolan-2-yl]-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundecan-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10486326
[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
CID 71615173
[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
CID 10372891
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
(2S)-4-[(13S,15R)-13,15-bis(trimethylsilyloxy)-15-[(2R,5R)-5-[(1S)-1-trimethylsilyloxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
CID 10605478
[1-(2-methyl-5-oxo-2H-furan-4-yl)-7-[(2S,5R)-5-[(1S)-1,4,5-tris[(2,4,6-trimethylbenzoyl)oxy]nonadecyl]oxolan-2-yl]heptan-2-yl] 2,4,6-trimethylbenzoate
CID 10034280
4-[(13R)-13-[(4-methoxyphenyl)methoxy]-13-[(2R)-5-[1-[(4-methoxyphenyl)methoxy]tridecyl]oxolan-2-yl]-2-methyltridecyl]-2-methyl-2H-furan-5-one
CID 59456630
(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 59456645

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10630347) is [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-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](CCCCCCC[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,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is JBOUGSFHZMYHHL-NWSZBWOUSA-N. The full InChI is InChI=1S/C75H92F12O15/c1-7-8-9-10-11-12-13-14-18-33-44-59(101-66(91)70(95-5,74(82,83)84)55-38-27-21-28-39-55)60-47-48-61(100-60)62(102-67(92)71(96-6,75(85,86)87)56-40-29-22-30-41-56)46-45-57(98-64(89)68(93-3,72(76,77)78)53-34-23-19-24-35-53)42-31-16-15-17-32-43-58(50-52-49-51(2)97-63(52)88)99-65(90)69(94-4,73(79,80)81)54-36-25-20-26-37-54/h19-30,34-41,49,51,57-62H,7-18,31-33,42-48,50H2,1-6H3/t51-,57+,58+,59+,60+,61+,62+,68+,69+,70+,71+/m0/s1.
What are the key properties of [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 1461.52 g/mol, XLogP of 17.68, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,12R)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-1,12-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]-1-[(2R,5R)-5-[(1R)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytridecyl]oxolan-2-yl]tridecan-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10630347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).