[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate

C19H23F3O6 — CID 10250623

About [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10250623) has the molecular formula C19H23F3O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10250623
• Molecular Formula: C19H23F3O6
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.14
• IUPAC Name: [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CO[C@@](C(=O)OC[C@@H]1O[C@@H]1COC(=O)C(C)(C)C)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3O6/c1-17(2,3)15(23)26-10-13-14(28-13)11-27-16(24)18(25-4,19(20,21)22)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,18-/m1/s1
• InChIKey: JHJFIKDPXBPRCM-QWQRMKEZSA-N
• XLogP: 2.99
• TPSA: 74.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate (CID 10250623) is [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate is CO[C@@](C(=O)OC[C@@H]1O[C@@H]1COC(=O)C(C)(C)C)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is JHJFIKDPXBPRCM-QWQRMKEZSA-N. The full InChI is InChI=1S/C19H23F3O6/c1-17(2,3)15(23)26-10-13-14(28-13)11-27-16(24)18(25-4,19(20,21)22)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,18-/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 404.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]oxiran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10250623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).