10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H14F6O3 — CID 139901956

IUPAC10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C(C(F)(F)F)=C(C(F)(F)F)C2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H14F6O3/c24-22(25,26)17-15-13-14(20(31)32-19(13)30)16(18(17)23(27,28)29)21(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16H
InChIKeySASMIFOLJHMDNL-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.97
Rot. Bonds2

About 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 139901956) has the molecular formula C23H14F6O3 and a molecular weight of 452.35 g/mol. Its IUPAC name is 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID139901956
Molecular FormulaC23H14F6O3
Molecular Weight452.35 g/mol
Exact Mass452.08
IUPAC Name10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1C(C(F)(F)F)=C(C(F)(F)F)C2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H14F6O3/c24-22(25,26)17-15-13-14(20(31)32-19(13)30)16(18(17)23(27,28)29)21(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16H
InChIKeySASMIFOLJHMDNL-UHFFFAOYSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 139901956) is 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1C1C(C(F)(F)F)=C(C(F)(F)F)C2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SASMIFOLJHMDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O3/c24-22(25,26)17-15-13-14(20(31)32-19(13)30)16(18(17)23(27,28)29)21(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-16H.
What are the key properties of 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 452.35 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diphenyl-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 139901956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).