[(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

C58H80F6O12 — CID 10486326

IUPAC[(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
SMILESCCCCCC[C@@H](CCC[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](CCCCCCCCCC4=C[C@H](C)OC4=O)O3)OCO2)O1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C58H80F6O12/c1-5-6-7-20-28-44(74-53(66)55(68-3,57(59,60)61)42-24-16-13-17-25-42)30-22-31-48(76-54(67)56(69-4,58(62,63)64)43-26-18-14-19-27-43)51-37-36-50(75-51)47-35-34-46(70-39-71-47)49-33-32-45(73-49)29-21-12-10-8-9-11-15-23-41-38-40(2)72-52(41)65/h13-14,16-19,24-27,38,40,44-51H,5-12,15,20-23,28-37,39H2,1-4H3/t40-,44-,45+,46-,47+,48-,49-,50+,51+,55+,56+/m0/s1
InChIKeyDZVIADLODFGKTK-CAXBCZPISA-N
MW1083.25 g/mol
LogP13.16
Rot. Bonds30

About [(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

[(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 (PubChem CID 10486326) has the molecular formula C58H80F6O12 and a molecular weight of 1083.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10486326
Molecular FormulaC58H80F6O12
Molecular Weight1083.25 g/mol
Exact Mass1082.56
IUPAC Name[(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
SMILESCCCCCC[C@@H](CCC[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](CCCCCCCCCC4=C[C@H](C)OC4=O)O3)OCO2)O1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C58H80F6O12/c1-5-6-7-20-28-44(74-53(66)55(68-3,57(59,60)61)42-24-16-13-17-25-42)30-22-31-48(76-54(67)56(69-4,58(62,63)64)43-26-18-14-19-27-43)51-37-36-50(75-51)47-35-34-46(70-39-71-47)49-33-32-45(73-49)29-21-12-10-8-9-11-15-23-41-38-40(2)72-52(41)65/h13-14,16-19,24-27,38,40,44-51H,5-12,15,20-23,28-37,39H2,1-4H3/t40-,44-,45+,46-,47+,48-,49-,50+,51+,55+,56+/m0/s1
InChIKeyDZVIADLODFGKTK-CAXBCZPISA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC[C@@H](CCC[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](CCCCCCCCCC4=C[C@H](C)OC4=O)O3)OCO2)O1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is DZVIADLODFGKTK-CAXBCZPISA-N. The full InChI is InChI=1S/C58H80F6O12/c1-5-6-7-20-28-44(74-53(66)55(68-3,57(59,60)61)42-24-16-13-17-25-42)30-22-31-48(76-54(67)56(69-4,58(62,63)64)43-26-18-14-19-27-43)51-37-36-50(75-51)47-35-34-46(70-39-71-47)49-33-32-45(73-49)29-21-12-10-8-9-11-15-23-41-38-40(2)72-52(41)65/h13-14,16-19,24-27,38,40,44-51H,5-12,15,20-23,28-37,39H2,1-4H3/t40-,44-,45+,46-,47+,48-,49-,50+,51+,55+,56+/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 10486326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).