[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H54F6O8 — CID 23727916

IUPAC[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OCCC(C)C(=O)CC[C@H](C)CCC[C@@](C)(O)CCC[C@@H](C)COC(=O)C(OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H54F6O8/c1-28(21-22-33(47)30(3)23-26-53-34(48)37(51-5,39(41,42)43)31-17-9-7-10-18-31)15-13-24-36(4,50)25-14-16-29(2)27-54-35(49)38(52-6,40(44,45)46)32-19-11-8-12-20-32/h7-12,17-20,28-30,50H,13-16,21-27H2,1-6H3/t28-,29-,30?,36-,37?,38?/m1/s1
InChIKeyVFIOOVQCTRKTAK-SHQFMMJYSA-N
MW776.85 g/mol
LogP9.02
Rot. Bonds23

About [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23727916) has the molecular formula C40H54F6O8 and a molecular weight of 776.85 g/mol. Its IUPAC name is [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23727916
Molecular FormulaC40H54F6O8
Molecular Weight776.85 g/mol
Exact Mass776.37
IUPAC Name[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OCCC(C)C(=O)CC[C@H](C)CCC[C@@](C)(O)CCC[C@@H](C)COC(=O)C(OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H54F6O8/c1-28(21-22-33(47)30(3)23-26-53-34(48)37(51-5,39(41,42)43)31-17-9-7-10-18-31)15-13-24-36(4,50)25-14-16-29(2)27-54-35(49)38(52-6,40(44,45)46)32-19-11-8-12-20-32/h7-12,17-20,28-30,50H,13-16,21-27H2,1-6H3/t28-,29-,30?,36-,37?,38?/m1/s1
InChIKeyVFIOOVQCTRKTAK-SHQFMMJYSA-N
XLogP9.02
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23727916) is [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OCCC(C)C(=O)CC[C@H](C)CCC[C@@](C)(O)CCC[C@@H](C)COC(=O)C(OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VFIOOVQCTRKTAK-SHQFMMJYSA-N. The full InChI is InChI=1S/C40H54F6O8/c1-28(21-22-33(47)30(3)23-26-53-34(48)37(51-5,39(41,42)43)31-17-9-7-10-18-31)15-13-24-36(4,50)25-14-16-29(2)27-54-35(49)38(52-6,40(44,45)46)32-19-11-8-12-20-32/h7-12,17-20,28-30,50H,13-16,21-27H2,1-6H3/t28-,29-,30?,36-,37?,38?/m1/s1.
What are the key properties of [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 776.85 g/mol, XLogP of 9.02, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,11R,15R)-11-hydroxy-3,7,11,15-tetramethyl-4-oxo-16-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexadecyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23727916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).