3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C36H50F6O9 — CID 162701228

IUPAC3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CCOC1=O)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C36H50F6O9/c1-10-32(8,29(46)51-31(6,7)23-14-12-11-13-15-23)21-33(9,28(45)50-25-16-17-48-26(25)43)20-30(4,5)27(44)49-24(18-22(2)3)19-34(47,35(37,38)39)36(40,41)42/h11-15,22,24-25,47H,10,16-21H2,1-9H3
InChIKeyRXEJNIRJPGBLDX-UHFFFAOYSA-N
MW740.78 g/mol
LogP7.76
Rot. Bonds16

About 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 162701228) has the molecular formula C36H50F6O9 and a molecular weight of 740.78 g/mol. Its IUPAC name is 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID162701228
Molecular FormulaC36H50F6O9
Molecular Weight740.78 g/mol
Exact Mass740.34
IUPAC Name3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CCOC1=O)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C36H50F6O9/c1-10-32(8,29(46)51-31(6,7)23-14-12-11-13-15-23)21-33(9,28(45)50-25-16-17-48-26(25)43)20-30(4,5)27(44)49-24(18-22(2)3)19-34(47,35(37,38)39)36(40,41)42/h11-15,22,24-25,47H,10,16-21H2,1-9H3
InChIKeyRXEJNIRJPGBLDX-UHFFFAOYSA-N
XLogP7.76
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.78
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,10,11-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1-phenylmethoxy-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
CID 164612805
(2S,3'RS,7'S,11'S,15'RS,2''S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727905
(2S,3'RS,7'S,11'R,15'RS,2''S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727906
(2S,3'RS,7'R,11'R,15'RS,2''S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727907
(2S,3'RS,7'R,11'S,15'RS,2''S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727908
(2R,3'R,7'R,11'S,15'R,2''R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727913
(2R,3'R,7'S,11'S,15'R,2''R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727914
(2R,3'R,7'S,11'R,15'R,2''R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727915
(2R,3'RS,7'R,11'R,15'R,2''R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727916
3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727917
(2R,3'R,7'R,11'R,15'R,2''R)-3,3,3-Trifluoro-2-methoxy-2-phenylpropionic acid 11'-hydroxy-3',7',11',15'-tetramethyl-4'-oxo-16'-(3'',3'',3''-trifluoro-2''-methoxypropionyloxy)-hexadecyl ester
CID 23727918
ethyl (3R)-2,2-dimethyl-5-phenylmethoxy-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
CID 134832023

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 162701228) is 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CCOC1=O)C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is RXEJNIRJPGBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F6O9/c1-10-32(8,29(46)51-31(6,7)23-14-12-11-13-15-23)21-33(9,28(45)50-25-16-17-48-26(25)43)20-30(4,5)27(44)49-24(18-22(2)3)19-34(47,35(37,38)39)36(40,41)42/h11-15,22,24-25,47H,10,16-21H2,1-9H3.
What are the key properties of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 740.78 g/mol, XLogP of 7.76, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 162701228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).