[(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

C58H80F6O12 — CID 10418676

IUPAC[(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
SMILESCCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCCCC[C@H](CC4=C[C@H](C)OC4=O)OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)O3)OCO2)O1
InChIInChI=1S/C58H80F6O12/c1-5-6-7-8-9-10-14-23-30-48(76-54(67)56(69-4,58(62,63)64)43-26-19-16-20-27-43)51-36-35-50(75-51)47-34-33-46(70-39-71-47)49-32-31-44(73-49)28-21-12-11-13-22-29-45(38-41-37-40(2)72-52(41)65)74-53(66)55(68-3,57(59,60)61)42-24-17-15-18-25-42/h15-20,24-27,37,40,44-51H,5-14,21-23,28-36,38-39H2,1-4H3/t40-,44+,45+,46-,47+,48-,49-,50+,51+,55-,56-/m0/s1
InChIKeySRIFTSIYHDHUJS-FNWOJEQRSA-N
MW1083.25 g/mol
LogP13.16
Rot. Bonds30

About [(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

[(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 (PubChem CID 10418676) has the molecular formula C58H80F6O12 and a molecular weight of 1083.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10418676
Molecular FormulaC58H80F6O12
Molecular Weight1083.25 g/mol
Exact Mass1082.56
IUPAC Name[(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
SMILESCCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCCCC[C@H](CC4=C[C@H](C)OC4=O)OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)O3)OCO2)O1
InChIInChI=1S/C58H80F6O12/c1-5-6-7-8-9-10-14-23-30-48(76-54(67)56(69-4,58(62,63)64)43-26-19-16-20-27-43)51-36-35-50(75-51)47-34-33-46(70-39-71-47)49-32-31-44(73-49)28-21-12-11-13-22-29-45(38-41-37-40(2)72-52(41)65)74-53(66)55(68-3,57(59,60)61)42-24-17-15-18-25-42/h15-20,24-27,37,40,44-51H,5-14,21-23,28-36,38-39H2,1-4H3/t40-,44+,45+,46-,47+,48-,49-,50+,51+,55-,56-/m0/s1
InChIKeySRIFTSIYHDHUJS-FNWOJEQRSA-N
XLogP13.16
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.25
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,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
[(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
[(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
[(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
(2S)-4-[(2R,9R)-2,9-bis(trimethylsilyloxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-trimethylsilyloxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 11803635
(2S)-4-[2-hydroxy-9-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1,4,7-trihydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
CID 163184094
[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
(2S)-4-[(2S)-2-chloro-7-[(2R,5S)-5-[(2R,5S)-5-(1-chloropentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 44566874
(2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 10555861
(2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
CID 23242721

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@H]2CC[C@@H]([C@@H]3CC[C@@H](CCCCCCC[C@H](CC4=C[C@H](C)OC4=O)OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)O3)OCO2)O1.
What is the InChIKey of [(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?
The InChIKey is SRIFTSIYHDHUJS-FNWOJEQRSA-N. The full InChI is InChI=1S/C58H80F6O12/c1-5-6-7-8-9-10-14-23-30-48(76-54(67)56(69-4,58(62,63)64)43-26-19-16-20-27-43)51-36-35-50(75-51)47-34-33-46(70-39-71-47)49-32-31-44(73-49)28-21-12-11-13-22-29-45(38-41-37-40(2)72-52(41)65)74-53(66)55(68-3,57(59,60)61)42-24-17-15-18-25-42/h15-20,24-27,37,40,44-51H,5-14,21-23,28-36,38-39H2,1-4H3/t40-,44+,45+,46-,47+,48-,49-,50+,51+,55-,56-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1083.25 g/mol, XLogP of 13.16, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10418676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).