[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C₁₃H₁₃F₃O₆ — CID 174224819

About [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 174224819) has the molecular formula C₁₃H₁₃F₃O₆ and a molecular weight of 322.24 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 174224819
• Molecular Formula: C₁₃H₁₃F₃O₆
• Molecular Weight: 322.24 g/mol
• Exact Mass: 322.07
• IUPAC Name: [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1OC(O)[C@H](O)[C@]1(O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H13F3O6/c14-13(15,16)12(20)8(22-11(19)9(12)17)6-21-10(18)7-4-2-1-3-5-7/h1-5,8-9,11,17,19-20H,6H2/t8-,9+,11?,12+/m1/s1
• InChIKey: QXQOOZHLXIMZIO-IGYALAGJSA-N
• XLogP: 0.21
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.24
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 174224819) is [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(O)[C@H](O)[C@]1(O)C(F)(F)F)c1ccccc1.

What is the InChIKey of [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?

The InChIKey is QXQOOZHLXIMZIO-IGYALAGJSA-N. The full InChI is InChI=1S/C13H13F3O6/c14-13(15,16)12(20)8(22-11(19)9(12)17)6-21-10(18)7-4-2-1-3-5-7/h1-5,8-9,11,17,19-20H,6H2/t8-,9+,11?,12+/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 322.24 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174224819 — identifiers, structure, computed properties (public domain)

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