benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate

C27H29F3O7 — CID 134838272

About benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate

benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate (PubChem CID 134838272) has the molecular formula C27H29F3O7 and a molecular weight of 522.52 g/mol. Its IUPAC name is benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate
• PubChem CID: 134838272
• Molecular Formula: C27H29F3O7
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.19
• IUPAC Name: benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate
• SMILES: CC(=O)O[C@H](C(=O)O[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)OCc2ccccc2)O1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C27H29F3O7/c1-17(25(32)34-16-19-9-5-3-6-10-19)22-14-13-21(36-22)15-23(27(28,29)30)37-26(33)24(35-18(2)31)20-11-7-4-8-12-20/h3-12,17,21-24H,13-16H2,1-2H3/t17-,21+,22-,23-,24+/m1/s1
• InChIKey: KNCXLNLLQAZRHJ-UZKJWJASSA-N
• XLogP: 5.08
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate?

The IUPAC name of benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate (CID 134838272) is benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate.

What is the SMILES notation for benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate?

The canonical SMILES for benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate is CC(=O)O[C@H](C(=O)O[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)OCc2ccccc2)O1)C(F)(F)F)c1ccccc1.

What is the InChIKey of benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate?

The InChIKey is KNCXLNLLQAZRHJ-UZKJWJASSA-N. The full InChI is InChI=1S/C27H29F3O7/c1-17(25(32)34-16-19-9-5-3-6-10-19)22-14-13-21(36-22)15-23(27(28,29)30)37-26(33)24(35-18(2)31)20-11-7-4-8-12-20/h3-12,17,21-24H,13-16H2,1-2H3/t17-,21+,22-,23-,24+/m1/s1.

What are the key properties of benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate?

benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate has a molecular weight of 522.52 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(2R,5S)-5-[(2R)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxy-3,3,3-trifluoropropyl]oxolan-2-yl]propanoate is sourced from PubChem (CID 134838272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).