3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane

C25H22F2O3 — CID 11315791

IUPAC3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane
SMILESFc1ccc(C2(c3ccc(F)cc3)OOC3(CCC(c4ccccc4)CC3)O2)cc1
InChIInChI=1S/C25H22F2O3/c26-22-10-6-20(7-11-22)25(21-8-12-23(27)13-9-21)28-24(29-30-25)16-14-19(15-17-24)18-4-2-1-3-5-18/h1-13,19H,14-17H2
InChIKeyIPYURVVPGJTEQZ-UHFFFAOYSA-N
MW408.44 g/mol
LogP6.20
Rot. Bonds3

About 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane

3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane (PubChem CID 11315791) has the molecular formula C25H22F2O3 and a molecular weight of 408.44 g/mol. Its IUPAC name is 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane
PubChem CID11315791
Molecular FormulaC25H22F2O3
Molecular Weight408.44 g/mol
Exact Mass408.15
IUPAC Name3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane
SMILESFc1ccc(C2(c3ccc(F)cc3)OOC3(CCC(c4ccccc4)CC3)O2)cc1
InChIInChI=1S/C25H22F2O3/c26-22-10-6-20(7-11-22)25(21-8-12-23(27)13-9-21)28-24(29-30-25)16-14-19(15-17-24)18-4-2-1-3-5-18/h1-13,19H,14-17H2
InChIKeyIPYURVVPGJTEQZ-UHFFFAOYSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane?
The IUPAC name of 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane (CID 11315791) is 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane.
What is the SMILES notation for 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane?
The canonical SMILES for 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane is Fc1ccc(C2(c3ccc(F)cc3)OOC3(CCC(c4ccccc4)CC3)O2)cc1.
What is the InChIKey of 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane?
The InChIKey is IPYURVVPGJTEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O3/c26-22-10-6-20(7-11-22)25(21-8-12-23(27)13-9-21)28-24(29-30-25)16-14-19(15-17-24)18-4-2-1-3-5-18/h1-13,19H,14-17H2.
What are the key properties of 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane?
3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane has a molecular weight of 408.44 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-fluorophenyl)-8-phenyl-1,2,4-trioxaspiro[4.5]decane is sourced from PubChem (CID 11315791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).