methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate

C22H36F6O6 — CID 163682203

IUPACmethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
SMILESC=C(C)C[C@@H](C(=O)OC)[C@H](O)CCC(F)(F)F.COC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H19F3O3.C11H17F3O3/c2*1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3;8-9,15H,1,4-6H2,2-3H3/t2*8-,9-/m11/s1
InChIKeyJLTKVCHIFVJGER-NCXDFGLJSA-N
MW510.51 g/mol
LogP4.97
Rot. Bonds12

About methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate

methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate (PubChem CID 163682203) has the molecular formula C22H36F6O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
PubChem CID163682203
Molecular FormulaC22H36F6O6
Molecular Weight510.51 g/mol
Exact Mass510.24
IUPAC Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
SMILESC=C(C)C[C@@H](C(=O)OC)[C@H](O)CCC(F)(F)F.COC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H19F3O3.C11H17F3O3/c2*1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3;8-9,15H,1,4-6H2,2-3H3/t2*8-,9-/m11/s1
InChIKeyJLTKVCHIFVJGER-NCXDFGLJSA-N
XLogP4.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate (CID 163682203) is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The canonical SMILES for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate is C=C(C)C[C@@H](C(=O)OC)[C@H](O)CCC(F)(F)F.COC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F.
What is the InChIKey of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The InChIKey is JLTKVCHIFVJGER-NCXDFGLJSA-N. The full InChI is InChI=1S/C11H19F3O3.C11H17F3O3/c2*1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3;8-9,15H,1,4-6H2,2-3H3/t2*8-,9-/m11/s1.
What are the key properties of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate has a molecular weight of 510.51 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylprop-2-enyl)hexanoate;methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 163682203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).