[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C42H48F6O9 — CID 11513403

IUPAC[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C(\C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C/C=C(\C)CC[C@H](CC1=C(C)C(=O)C(C)(O)O1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H48F6O9/c1-9-27(3)34(56-37(51)40(54-8,42(46,47)48)31-21-14-11-15-22-31)28(4)18-16-17-26(2)23-24-32(25-33-29(5)35(49)38(6,52)57-33)55-36(50)39(53-7,41(43,44)45)30-19-12-10-13-20-30/h9-22,28,32,34,52H,23-25H2,1-8H3/b18-16+,26-17+,27-9+/t28-,32-,34+,38?,39+,40+/m1/s1
InChIKeyJDOUHAXBOSNDNP-FSJFELFBSA-N
MW810.83 g/mol
LogP8.88
Rot. Bonds17

About [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 11513403) has the molecular formula C42H48F6O9 and a molecular weight of 810.83 g/mol. Its IUPAC name is [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID11513403
Molecular FormulaC42H48F6O9
Molecular Weight810.83 g/mol
Exact Mass810.32
IUPAC Name[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C(\C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C/C=C(\C)CC[C@H](CC1=C(C)C(=O)C(C)(O)O1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C42H48F6O9/c1-9-27(3)34(56-37(51)40(54-8,42(46,47)48)31-21-14-11-15-22-31)28(4)18-16-17-26(2)23-24-32(25-33-29(5)35(49)38(6,52)57-33)55-36(50)39(53-7,41(43,44)45)30-19-12-10-13-20-30/h9-22,28,32,34,52H,23-25H2,1-8H3/b18-16+,26-17+,27-9+/t28-,32-,34+,38?,39+,40+/m1/s1
InChIKeyJDOUHAXBOSNDNP-FSJFELFBSA-N
XLogP8.88
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 11513403) is [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C/C=C(\C)[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@H](C)/C=C/C=C(\C)CC[C@H](CC1=C(C)C(=O)C(C)(O)O1)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is JDOUHAXBOSNDNP-FSJFELFBSA-N. The full InChI is InChI=1S/C42H48F6O9/c1-9-27(3)34(56-37(51)40(54-8,42(46,47)48)31-21-14-11-15-22-31)28(4)18-16-17-26(2)23-24-32(25-33-29(5)35(49)38(6,52)57-33)55-36(50)39(53-7,41(43,44)45)30-19-12-10-13-20-30/h9-22,28,32,34,52H,23-25H2,1-8H3/b18-16+,26-17+,27-9+/t28-,32-,34+,38?,39+,40+/m1/s1.
What are the key properties of [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 810.83 g/mol, XLogP of 8.88, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5E,7E,9R,10R,11E)-1-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-5,9,11-trimethyl-10-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxytrideca-5,7,11-trien-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 11513403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).