[(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C₂₆H₂₉F₃O₆ — CID 139145857

About [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139145857) has the molecular formula C₂₆H₂₉F₃O₆ and a molecular weight of 494.51 g/mol. Its IUPAC name is [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 139145857
• Molecular Formula: C₂₆H₂₉F₃O₆
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.19
• IUPAC Name: [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@H](CCOCc1ccccc1)[C@@]1(C)C[C@@H](C)C(=O)O1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H29F3O6/c1-18-16-24(2,35-22(18)30)21(14-15-33-17-19-10-6-4-7-11-19)34-23(31)25(32-3,26(27,28)29)20-12-8-5-9-13-20/h4-13,18,21H,14-17H2,1-3H3/t18-,21-,24-,25-/m1/s1
• InChIKey: WTUIMNDFGUYDJF-RZZQQNDFSA-N
• XLogP: 4.95
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139145857) is [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H](CCOCc1ccccc1)[C@@]1(C)C[C@@H](C)C(=O)O1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is WTUIMNDFGUYDJF-RZZQQNDFSA-N. The full InChI is InChI=1S/C26H29F3O6/c1-18-16-24(2,35-22(18)30)21(14-15-33-17-19-10-6-4-7-11-19)34-23(31)25(32-3,26(27,28)29)20-12-8-5-9-13-20/h4-13,18,21H,14-17H2,1-3H3/t18-,21-,24-,25-/m1/s1.

What are the key properties of [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 494.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2R,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-3-phenylmethoxypropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139145857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139145857 — identifiers, structure, computed properties (public domain)

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