[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C42H46F6O9 — CID 54672168

IUPAC[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC/C(C)=C/[C@H](C/C(C)=C/CCc1ccoc1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CCC(=O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H46F6O9/c1-28(13-12-14-30-22-24-54-27-30)25-33(55-36(50)39(52-4,41(43,44)45)31-15-8-6-9-16-31)26-29(2)19-20-34(38(3)23-21-35(49)57-38)56-37(51)40(53-5,42(46,47)48)32-17-10-7-11-18-32/h6-11,13,15-18,22,24,26-27,33-34H,12,14,19-21,23,25H2,1-5H3/b28-13+,29-26+/t33-,34+,38-,39+,40-/m0/s1
InChIKeyGINOILFTGYTHDQ-YZFDCLIHSA-N
MW808.81 g/mol
LogP9.40
Rot. Bonds18

About [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 54672168) has the molecular formula C42H46F6O9 and a molecular weight of 808.81 g/mol. Its IUPAC name is [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID54672168
Molecular FormulaC42H46F6O9
Molecular Weight808.81 g/mol
Exact Mass808.30
IUPAC Name[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](CC/C(C)=C/[C@H](C/C(C)=C/CCc1ccoc1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CCC(=O)O1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H46F6O9/c1-28(13-12-14-30-22-24-54-27-30)25-33(55-36(50)39(52-4,41(43,44)45)31-15-8-6-9-16-31)26-29(2)19-20-34(38(3)23-21-35(49)57-38)56-37(51)40(53-5,42(46,47)48)32-17-10-7-11-18-32/h6-11,13,15-18,22,24,26-27,33-34H,12,14,19-21,23,25H2,1-5H3/b28-13+,29-26+/t33-,34+,38-,39+,40-/m0/s1
InChIKeyGINOILFTGYTHDQ-YZFDCLIHSA-N
XLogP9.40
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.81
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (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,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 54672168) is [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](CC/C(C)=C/[C@H](C/C(C)=C/CCc1ccoc1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C)CCC(=O)O1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is GINOILFTGYTHDQ-YZFDCLIHSA-N. The full InChI is InChI=1S/C42H46F6O9/c1-28(13-12-14-30-22-24-54-27-30)25-33(55-36(50)39(52-4,41(43,44)45)31-15-8-6-9-16-31)26-29(2)19-20-34(38(3)23-21-35(49)57-38)56-37(51)40(53-5,42(46,47)48)32-17-10-7-11-18-32/h6-11,13,15-18,22,24,26-27,33-34H,12,14,19-21,23,25H2,1-5H3/b28-13+,29-26+/t33-,34+,38-,39+,40-/m0/s1.
What are the key properties of [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 808.81 g/mol, XLogP of 9.40, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6S,8E)-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyundeca-4,8-dienyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 54672168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).