[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C39H49F3O8 — CID 25136854

IUPAC[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C39H49F3O8/c1-9-37(6,50-32-21-20-31(43)24-29(32)25-34(44)47-7)22-14-16-27(4)15-13-17-28(5)35(45)33(23-26(2)3)49-36(46)38(48-8,39(40,41)42)30-18-11-10-12-19-30/h9-12,16,18-21,23-24,28,33,43H,1,13-15,17,22,25H2,2-8H3/b27-16+/t28?,33-,37?,38-/m0/s1
InChIKeyTXTRUWWLNLOATF-DZXIBOQZSA-N
MW702.81 g/mol
LogP8.52
Rot. Bonds19

About [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 25136854) has the molecular formula C39H49F3O8 and a molecular weight of 702.81 g/mol. Its IUPAC name is [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID25136854
Molecular FormulaC39H49F3O8
Molecular Weight702.81 g/mol
Exact Mass702.34
IUPAC Name[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)Oc1ccc(O)cc1CC(=O)OC
InChIInChI=1S/C39H49F3O8/c1-9-37(6,50-32-21-20-31(43)24-29(32)25-34(44)47-7)22-14-16-27(4)15-13-17-28(5)35(45)33(23-26(2)3)49-36(46)38(48-8,39(40,41)42)30-18-11-10-12-19-30/h9-12,16,18-21,23-24,28,33,43H,1,13-15,17,22,25H2,2-8H3/b27-16+/t28?,33-,37?,38-/m0/s1
InChIKeyTXTRUWWLNLOATF-DZXIBOQZSA-N
XLogP8.52
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-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 [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 25136854) is [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=CC(C)(CC/C=C(\C)CCCC(C)C(=O)[C@H](C=C(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)Oc1ccc(O)cc1CC(=O)OC.
What is the InChIKey of [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is TXTRUWWLNLOATF-DZXIBOQZSA-N. The full InChI is InChI=1S/C39H49F3O8/c1-9-37(6,50-32-21-20-31(43)24-29(32)25-34(44)47-7)22-14-16-27(4)15-13-17-28(5)35(45)33(23-26(2)3)49-36(46)38(48-8,39(40,41)42)30-18-11-10-12-19-30/h9-12,16,18-21,23-24,28,33,43H,1,13-15,17,22,25H2,2-8H3/b27-16+/t28?,33-,37?,38-/m0/s1.
What are the key properties of [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 702.81 g/mol, XLogP of 8.52, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10E)-14-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenoxy]-2,6,10,14-tetramethyl-5-oxohexadeca-2,10,15-trien-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 25136854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).