5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C24H23FO3S — CID 145103770

About 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 145103770) has the molecular formula C24H23FO3S and a molecular weight of 410.51 g/mol. Its IUPAC name is 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• PubChem CID: 145103770
• Molecular Formula: C24H23FO3S
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.14
• IUPAC Name: 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
• SMILES: Cc1ccc(C23CC(O)CC(CO2)O3)cc1Cc1ccc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C24H23FO3S/c1-15-2-5-18(24-13-20(26)12-21(28-24)14-27-24)10-17(15)11-22-8-9-23(29-22)16-3-6-19(25)7-4-16/h2-10,20-21,26H,11-14H2,1H3
• InChIKey: LGAGVKCXBNSYJM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 145103770) is 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1ccc(C23CC(O)CC(CO2)O3)cc1Cc1ccc(-c2ccc(F)cc2)s1.

What is the InChIKey of 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

The InChIKey is LGAGVKCXBNSYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3S/c1-15-2-5-18(24-13-20(26)12-21(28-24)14-27-24)10-17(15)11-22-8-9-23(29-22)16-3-6-19(25)7-4-16/h2-10,20-21,26H,11-14H2,1H3.

What are the key properties of 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?

5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 410.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 145103770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).