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

C34H46F6O9 — CID 162701210

IUPAC3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)c1ccccc1)C(=O)OC1CCOC1=O
InChIInChI=1S/C34H46F6O9/c1-9-22(18-32(45,33(35,36)37)34(38,39)40)47-25(42)28(3,4)19-31(8,26(43)48-23-16-17-46-24(23)41)20-30(7,10-2)27(44)49-29(5,6)21-14-12-11-13-15-21/h11-15,22-23,45H,9-10,16-20H2,1-8H3
InChIKeyUFRRKKADARDGKS-UHFFFAOYSA-N
MW712.72 g/mol
LogP7.12
Rot. Bonds15

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

3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 162701210) has the molecular formula C34H46F6O9 and a molecular weight of 712.72 g/mol. Its IUPAC name is 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID162701210
Molecular FormulaC34H46F6O9
Molecular Weight712.72 g/mol
Exact Mass712.30
IUPAC Name3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)c1ccccc1)C(=O)OC1CCOC1=O
InChIInChI=1S/C34H46F6O9/c1-9-22(18-32(45,33(35,36)37)34(38,39)40)47-25(42)28(3,4)19-31(8,26(43)48-23-16-17-46-24(23)41)20-30(7,10-2)27(44)49-29(5,6)21-14-12-11-13-15-21/h11-15,22-23,45H,9-10,16-20H2,1-8H3
InChIKeyUFRRKKADARDGKS-UHFFFAOYSA-N
XLogP7.12
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 57.12
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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

[(2S,6R,7Z,9Z)-2-methyl-12-oxo-9-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclododeca-7,9-dien-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11721625
(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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 162701210) is 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OC(C)(C)c1ccccc1)C(=O)OC1CCOC1=O.
What is the InChIKey of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is UFRRKKADARDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F6O9/c1-9-22(18-32(45,33(35,36)37)34(38,39)40)47-25(42)28(3,4)19-31(8,26(43)48-23-16-17-46-24(23)41)20-30(7,10-2)27(44)49-29(5,6)21-14-12-11-13-15-21/h11-15,22-23,45H,9-10,16-20H2,1-8H3.
What are the key properties of 3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
3-O-(2-oxooxolan-3-yl) 5-O-(2-phenylpropan-2-yl) 1-O-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 712.72 g/mol, XLogP of 7.12, 15 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-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 162701210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).