[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol

C23H23F7O4 — CID 86627829

About [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol

[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol (PubChem CID 86627829) has the molecular formula C23H23F7O4 and a molecular weight of 496.42 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol
• PubChem CID: 86627829
• Molecular Formula: C23H23F7O4
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.15
• IUPAC Name: [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol
• SMILES: C[C@@H](O[C@H]1OC[C@H](CO)[C@@H](CO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F7O4/c1-12(14-6-16(22(25,26)27)8-17(7-14)23(28,29)30)34-21-20(13-2-4-18(24)5-3-13)19(10-32)15(9-31)11-33-21/h2-8,12,15,19-21,31-32H,9-11H2,1H3/t12-,15+,19-,20+,21-/m1/s1
• InChIKey: FURSLRUYAAXAJY-RMNCOZFSSA-N
• XLogP: 5.30
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol?

The IUPAC name of [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol (CID 86627829) is [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol.

What is the SMILES notation for [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol?

The canonical SMILES for [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol is C[C@@H](O[C@H]1OC[C@H](CO)[C@@H](CO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol?

The InChIKey is FURSLRUYAAXAJY-RMNCOZFSSA-N. The full InChI is InChI=1S/C23H23F7O4/c1-12(14-6-16(22(25,26)27)8-17(7-14)23(28,29)30)34-21-20(13-2-4-18(24)5-3-13)19(10-32)15(9-31)11-33-21/h2-8,12,15,19-21,31-32H,9-11H2,1H3/t12-,15+,19-,20+,21-/m1/s1.

What are the key properties of [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol?

[(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol has a molecular weight of 496.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-4-(hydroxymethyl)oxan-3-yl]methanol is sourced from PubChem (CID 86627829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).