[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C38H42F6O7 — CID 16656286

IUPAC[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](C#CC#CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H42F6O7/c1-6-8-9-10-19-26-31(47-3)32(51-34(46)36(49-5,38(42,43)44)29-23-16-12-17-24-29)27-20-13-18-25-30(7-2)50-33(45)35(48-4,37(39,40)41)28-21-14-11-15-22-28/h7,11-12,14-17,21-24,30-32H,2,6,8-10,19,26-27H2,1,3-5H3/t30-,31+,32+,35+,36+/m0/s1
InChIKeyQQAGKZLWMVHVKO-FIUWERDLSA-N
MW724.74 g/mol
LogP7.98
Rot. Bonds18

About [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 16656286) has the molecular formula C38H42F6O7 and a molecular weight of 724.74 g/mol. Its IUPAC name is [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID16656286
Molecular FormulaC38H42F6O7
Molecular Weight724.74 g/mol
Exact Mass724.28
IUPAC Name[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](C#CC#CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H42F6O7/c1-6-8-9-10-19-26-31(47-3)32(51-34(46)36(49-5,38(42,43)44)29-23-16-12-17-24-29)27-20-13-18-25-30(7-2)50-33(45)35(48-4,37(39,40)41)28-21-14-11-15-22-28/h7,11-12,14-17,21-24,30-32H,2,6,8-10,19,26-27H2,1,3-5H3/t30-,31+,32+,35+,36+/m0/s1
InChIKeyQQAGKZLWMVHVKO-FIUWERDLSA-N
XLogP7.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10818223
[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162539873
[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10693883
[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10575830
[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10597935
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967

Frequently Asked Questions

What is the IUPAC name of [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 16656286) is [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H](C#CC#CC[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@@H](CCCCCCC)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is QQAGKZLWMVHVKO-FIUWERDLSA-N. The full InChI is InChI=1S/C38H42F6O7/c1-6-8-9-10-19-26-31(47-3)32(51-34(46)36(49-5,38(42,43)44)29-23-16-12-17-24-29)27-20-13-18-25-30(7-2)50-33(45)35(48-4,37(39,40)41)28-21-14-11-15-22-28/h7,11-12,14-17,21-24,30-32H,2,6,8-10,19,26-27H2,1,3-5H3/t30-,31+,32+,35+,36+/m0/s1.
What are the key properties of [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 724.74 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9R,10R)-10-methoxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyheptadec-1-en-4,6-diyn-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 16656286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).