(2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one

C35H61F3O5 — CID 53484079

About (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one

(2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one (PubChem CID 53484079) has the molecular formula C35H61F3O5 and a molecular weight of 618.86 g/mol. Its IUPAC name is (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one
• PubChem CID: 53484079
• Molecular Formula: C35H61F3O5
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.45
• IUPAC Name: (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@@H](O)C1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)(F)F)OC2=O)O1
• InChI: InChI=1S/C35H61F3O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(39)31-25-26-32(42-31)30(40)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(35(36,37)38)43-34(28)41/h27,29-33,39-40H,2-26H2,1H3/t29-,30-,31?,32-,33-/m1/s1
• InChIKey: ITAFHFMNKNBLSD-YEJHYIGYSA-N
• XLogP: 9.66
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one?

The IUPAC name of (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one (CID 53484079) is (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one.

What is the SMILES notation for (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one?

The canonical SMILES for (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)C1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C(F)(F)F)OC2=O)O1.

What is the InChIKey of (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one?

The InChIKey is ITAFHFMNKNBLSD-YEJHYIGYSA-N. The full InChI is InChI=1S/C35H61F3O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(39)31-25-26-32(42-31)30(40)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(35(36,37)38)43-34(28)41/h27,29-33,39-40H,2-26H2,1H3/t29-,30-,31?,32-,33-/m1/s1.

What are the key properties of (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one?

(2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one has a molecular weight of 618.86 g/mol, XLogP of 9.66, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(13R)-13-hydroxy-13-[(2R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-(trifluoromethyl)-2H-furan-5-one is sourced from PubChem (CID 53484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).