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

C19H26F6O5 — CID 101365651

IUPAC[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESC=CCCC[C@@H](OC(=O)C(F)(F)F)[C@H]1C[C@H](OC(=O)C(F)(F)F)[C@H](CCCCC)O1
InChIInChI=1S/C19H26F6O5/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/h4,12-15H,2-3,5-11H2,1H3/t12-,13+,14+,15-/m0/s1
InChIKeyXVICTMMZOMIIAG-YJNKXOJESA-N
MW448.40 g/mol
LogP5.03
Rot. Bonds11

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

[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 101365651) has the molecular formula C19H26F6O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID101365651
Molecular FormulaC19H26F6O5
Molecular Weight448.40 g/mol
Exact Mass448.17
IUPAC Name[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate
SMILESC=CCCC[C@@H](OC(=O)C(F)(F)F)[C@H]1C[C@H](OC(=O)C(F)(F)F)[C@H](CCCCC)O1
InChIInChI=1S/C19H26F6O5/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/h4,12-15H,2-3,5-11H2,1H3/t12-,13+,14+,15-/m0/s1
InChIKeyXVICTMMZOMIIAG-YJNKXOJESA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhexyl]oxolan-3-yl] 2,2,2-trifluoroacetate
CID 101365654
[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
CID 11101790
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
(1R)-1-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]pent-4-en-1-ol
CID 11177810
2-decyl-3-pent-4-enyloxirane
CID 57481003
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
3-[5-(1-hydroxypropyl)-2-pentyloxolan-3-yl]oxypropane-1,2-diol
CID 71267956
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate (CID 101365651) is [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]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)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate is C=CCCC[C@@H](OC(=O)C(F)(F)F)[C@H]1C[C@H](OC(=O)C(F)(F)F)[C@H](CCCCC)O1.
What is the InChIKey of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is XVICTMMZOMIIAG-YJNKXOJESA-N. The full InChI is InChI=1S/C19H26F6O5/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/h4,12-15H,2-3,5-11H2,1H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S,5R)-2-pentyl-5-[(1R)-1-(2,2,2-trifluoroacetyl)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 448.40 g/mol, XLogP of 5.03, 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)oxyhex-5-enyl]oxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101365651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).