8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C24H23FO3 — CID 67284052

IUPAC8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)C3C4CC(c5cccc(F)c5)C(O4)C3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-7-12(2)18(13(3)8-11)20-22(26)19-17-10-16(14-5-4-6-15(25)9-14)24(28-17)21(19)23(20)27/h4-9,16-17,19-21,24H,10H2,1-3H3
InChIKeyNGUYSTRMPLBXOS-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.17
Rot. Bonds2

About 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 67284052) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID67284052
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(C)c(C2C(=O)C3C4CC(c5cccc(F)c5)C(O4)C3C2=O)c(C)c1
InChIInChI=1S/C24H23FO3/c1-11-7-12(2)18(13(3)8-11)20-22(26)19-17-10-16(14-5-4-6-15(25)9-14)24(28-17)21(19)23(20)27/h4-9,16-17,19-21,24H,10H2,1-3H3
InChIKeyNGUYSTRMPLBXOS-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 67284052) is 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(C)c(C2C(=O)C3C4CC(c5cccc(F)c5)C(O4)C3C2=O)c(C)c1.
What is the InChIKey of 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NGUYSTRMPLBXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3/c1-11-7-12(2)18(13(3)8-11)20-22(26)19-17-10-16(14-5-4-6-15(25)9-14)24(28-17)21(19)23(20)27/h4-9,16-17,19-21,24H,10H2,1-3H3.
What are the key properties of 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 378.44 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 67284052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).