[(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

C67H87F9O13 — CID 10011654

IUPAC[(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
SMILESCCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C67H87F9O13/c1-6-7-8-9-10-14-17-29-38-52(87-59(78)62(81-3,65(68,69)70)48-31-22-18-23-32-48)54-41-42-55(86-54)57(89-61(80)64(83-5,67(74,75)76)50-35-26-20-27-36-50)44-43-56(88-60(79)63(82-4,66(71,72)73)49-33-24-19-25-34-49)53-40-39-51(85-53)37-28-16-13-11-12-15-21-30-47-45-46(2)84-58(47)77/h18-20,22-27,31-36,45-46,51-57H,6-17,21,28-30,37-44H2,1-5H3/t46-,51+,52+,53-,54+,55+,56-,57+,62+,63+,64+/m0/s1
InChIKeyBABLGPKNWOMRCI-FFGYYQQRSA-N
MW1271.40 g/mol
LogP15.82
Rot. Bonds37

About [(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

[(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 (PubChem CID 10011654) has the molecular formula C67H87F9O13 and a molecular weight of 1271.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10011654
Molecular FormulaC67H87F9O13
Molecular Weight1271.40 g/mol
Exact Mass1270.60
IUPAC Name[(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
SMILESCCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1
InChIInChI=1S/C67H87F9O13/c1-6-7-8-9-10-14-17-29-38-52(87-59(78)62(81-3,65(68,69)70)48-31-22-18-23-32-48)54-41-42-55(86-54)57(89-61(80)64(83-5,67(74,75)76)50-35-26-20-27-36-50)44-43-56(88-60(79)63(82-4,66(71,72)73)49-33-24-19-25-34-49)53-40-39-51(85-53)37-28-16-13-11-12-15-21-30-47-45-46(2)84-58(47)77/h18-20,22-27,31-36,45-46,51-57H,6-17,21,28-30,37-44H2,1-5H3/t46-,51+,52+,53-,54+,55+,56-,57+,62+,63+,64+/m0/s1
InChIKeyBABLGPKNWOMRCI-FFGYYQQRSA-N
XLogP15.82
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.40
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
CID 163063085
[(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
(2S)-2-methyl-4-[7-[(2R,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]heptyl]-2H-furan-5-one
CID 101423931
[(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-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)[C@@H]2CC[C@@H](CCCCCCCCCC3=C[C@H](C)OC3=O)O2)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)O1.
What is the InChIKey of [(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?
The InChIKey is BABLGPKNWOMRCI-FFGYYQQRSA-N. The full InChI is InChI=1S/C67H87F9O13/c1-6-7-8-9-10-14-17-29-38-52(87-59(78)62(81-3,65(68,69)70)48-31-22-18-23-32-48)54-41-42-55(86-54)57(89-61(80)64(83-5,67(74,75)76)50-35-26-20-27-36-50)44-43-56(88-60(79)63(82-4,66(71,72)73)49-33-24-19-25-34-49)53-40-39-51(85-53)37-28-16-13-11-12-15-21-30-47-45-46(2)84-58(47)77/h18-20,22-27,31-36,45-46,51-57H,6-17,21,28-30,37-44H2,1-5H3/t46-,51+,52+,53-,54+,55+,56-,57+,62+,63+,64+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1271.40 g/mol, XLogP of 15.82, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10011654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).