[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate

C19H28F6O5 — CID 101365654

IUPAC[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCC[C@@H]1O[C@@H]([C@@H](CCCCC)OC(=O)C(F)(F)F)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C19H28F6O5/c1-3-5-7-9-12-15(30-17(27)19(23,24)25)11-14(28-12)13(10-8-6-4-2)29-16(26)18(20,21)22/h12-15H,3-11H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyASUQKPWYJCCTSJ-YJNKXOJESA-N
MW450.42 g/mol
LogP5.25
Rot. Bonds11

About [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 101365654) has the molecular formula C19H28F6O5 and a molecular weight of 450.42 g/mol. Its IUPAC name is [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID101365654
Molecular FormulaC19H28F6O5
Molecular Weight450.42 g/mol
Exact Mass450.18
IUPAC Name[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCC[C@@H]1O[C@@H]([C@@H](CCCCC)OC(=O)C(F)(F)F)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C19H28F6O5/c1-3-5-7-9-12-15(30-17(27)19(23,24)25)11-14(28-12)13(10-8-6-4-2)29-16(26)18(20,21)22/h12-15H,3-11H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyASUQKPWYJCCTSJ-YJNKXOJESA-N
XLogP5.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate
CID 101365651
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
3-[5-(1-hydroxypropyl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol
CID 71267956
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
CID 11101790
methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
CID 100958319
[(2R,3S)-5-acetyloxy-3-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]methyl 2,2,2-trifluoroacetate
CID 44518465
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate (CID 101365654) is [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate is CCCCC[C@@H]1O[C@@H]([C@@H](CCCCC)OC(=O)C(F)(F)F)C[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is ASUQKPWYJCCTSJ-YJNKXOJESA-N. The full InChI is InChI=1S/C19H28F6O5/c1-3-5-7-9-12-15(30-17(27)19(23,24)25)11-14(28-12)13(10-8-6-4-2)29-16(26)18(20,21)22/h12-15H,3-11H2,1-2H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 450.42 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101365654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).