2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

C23H25F3O10 — CID 123399075

About 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 123399075) has the molecular formula C23H25F3O10 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
• PubChem CID: 123399075
• Molecular Formula: C23H25F3O10
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)C(O)C(O)C1O
• InChI: InChI=1S/C23H25F3O10/c24-23(25,26)12-7-10(2-5-13-17(29)21(33)19(31)15(8-27)35-13)1-3-11(12)4-6-14-18(30)22(34)20(32)16(9-28)36-14/h1,3,7,13-22,27-34H,8-9H2
• InChIKey: CEEMBZFFTDWBEG-UHFFFAOYSA-N
• XLogP: -2.91
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol (CID 123399075) is 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(C(F)(F)F)c2)C(O)C(O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?

The InChIKey is CEEMBZFFTDWBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O10/c24-23(25,26)12-7-10(2-5-13-17(29)21(33)19(31)15(8-27)35-13)1-3-11(12)4-6-14-18(30)22(34)20(32)16(9-28)36-14/h1,3,7,13-22,27-34H,8-9H2.

What are the key properties of 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 518.44 g/mol, XLogP of -2.91, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 123399075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).