(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C23H25FO8 — CID 59226851

About (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 59226851) has the molecular formula C23H25FO8 and a molecular weight of 448.44 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

• Compound Name: (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• PubChem CID: 59226851
• Molecular Formula: C23H25FO8
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.15
• IUPAC Name: (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
• SMILES: OC[C@@]12CO[C@@](c3ccc(F)c(Cc4ccc(OC5COC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
• InChI: InChI=1S/C23H25FO8/c24-18-6-3-15(23-21(28)19(26)20(27)22(11-25,32-23)12-30-23)8-14(18)7-13-1-4-16(5-2-13)31-17-9-29-10-17/h1-6,8,17,19-21,25-28H,7,9-12H2/t19-,20-,21+,22-,23-/m0/s1
• InChIKey: JZPHJMZDCGVACC-HPAIXVDQSA-N
• XLogP: 0.22
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The IUPAC name of (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 59226851) is (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

What is the SMILES notation for (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The canonical SMILES for (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is OC[C@@]12CO[C@@](c3ccc(F)c(Cc4ccc(OC5COC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O.

What is the InChIKey of (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

The InChIKey is JZPHJMZDCGVACC-HPAIXVDQSA-N. The full InChI is InChI=1S/C23H25FO8/c24-18-6-3-15(23-21(28)19(26)20(27)22(11-25,32-23)12-30-23)8-14(18)7-13-1-4-16(5-2-13)31-17-9-29-10-17/h1-6,8,17,19-21,25-28H,7,9-12H2/t19-,20-,21+,22-,23-/m0/s1.

What are the key properties of (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?

(1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 448.44 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R,5S)-5-[4-fluoro-3-[[4-(oxetan-3-yloxy)phenyl]methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 59226851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).