5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane

C26H28F4O4 — CID 90929857

About 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane

5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane (PubChem CID 90929857) has the molecular formula C26H28F4O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane
• PubChem CID: 90929857
• Molecular Formula: C26H28F4O4
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.19
• IUPAC Name: 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1OCC(C2CC[C@@H](c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)CO1
• InChI: InChI=1S/C26H28F4O4/c1-3-5-22-33-13-16(14-34-22)15-6-10-20(32-12-15)19-8-7-17(23(27)25(19)29)18-9-11-21(31-4-2)26(30)24(18)28/h3,5,7-9,11,15-16,20,22H,4,6,10,12-14H2,1-2H3/t15?,16?,20-,22?/m0/s1
• InChIKey: JBYQMWQMHBJHJV-XZSWLIDSSA-N
• XLogP: 6.34
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane?

The IUPAC name of 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane (CID 90929857) is 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane.

What is the SMILES notation for 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane?

The canonical SMILES for 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane is CC=CC1OCC(C2CC[C@@H](c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)CO1.

What is the InChIKey of 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane?

The InChIKey is JBYQMWQMHBJHJV-XZSWLIDSSA-N. The full InChI is InChI=1S/C26H28F4O4/c1-3-5-22-33-13-16(14-34-22)15-6-10-20(32-12-15)19-8-7-17(23(27)25(19)29)18-9-11-21(31-4-2)26(30)24(18)28/h3,5,7-9,11,15-16,20,22H,4,6,10,12-14H2,1-2H3/t15?,16?,20-,22?/m0/s1.

What are the key properties of 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane?

5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane has a molecular weight of 480.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6S)-6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-2-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 90929857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).