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

C24H23FO3S — CID 145103770

IUPAC5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(C23CC(O)CC(CO2)O3)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=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
InChIKeyLGAGVKCXBNSYJM-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.18
Rot. Bonds4

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 Name5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID145103770
Molecular FormulaC24H23FO3S
Molecular Weight410.51 g/mol
Exact Mass410.14
IUPAC Name5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(C23CC(O)CC(CO2)O3)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=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
InChIKeyLGAGVKCXBNSYJM-UHFFFAOYSA-N
XLogP5.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).