1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane

C18H18O5 — CID 12710906

IUPAC1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
SMILESc1ccc(C2OOC3CCCC(c4ccccc4)(OO2)O3)cc1
InChIInChI=1S/C18H18O5/c1-3-8-14(9-4-1)17-21-20-16-12-7-13-18(19-16,23-22-17)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2
InChIKeyFUDOVENJQRRAAX-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.97
Rot. Bonds2

About 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane

1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane (PubChem CID 12710906) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane.

Molecular Properties

Compound Name1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
PubChem CID12710906
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane
SMILESc1ccc(C2OOC3CCCC(c4ccccc4)(OO2)O3)cc1
InChIInChI=1S/C18H18O5/c1-3-8-14(9-4-1)17-21-20-16-12-7-13-18(19-16,23-22-17)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2
InChIKeyFUDOVENJQRRAAX-UHFFFAOYSA-N
XLogP3.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The IUPAC name of 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane (CID 12710906) is 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane.
What is the SMILES notation for 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The canonical SMILES for 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane is c1ccc(C2OOC3CCCC(c4ccccc4)(OO2)O3)cc1.
What is the InChIKey of 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
The InChIKey is FUDOVENJQRRAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-8-14(9-4-1)17-21-20-16-12-7-13-18(19-16,23-22-17)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2.
What are the key properties of 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane?
1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane has a molecular weight of 314.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecane is sourced from PubChem (CID 12710906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).