2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone

C21H24O6 — CID 3052784

IUPAC2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C21H24O6/c22-21(17-4-2-1-3-5-17)18-6-7-19-20(16-18)27-15-13-25-11-9-23-8-10-24-12-14-26-19/h1-7,16H,8-15H2
InChIKeyZXNHTFNNGBCORI-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.74
Rot. Bonds2

About 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone (PubChem CID 3052784) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone.

Molecular Properties

Compound Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone
PubChem CID3052784
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C21H24O6/c22-21(17-4-2-1-3-5-17)18-6-7-19-20(16-18)27-15-13-25-11-9-23-8-10-24-12-14-26-19/h1-7,16H,8-15H2
InChIKeyZXNHTFNNGBCORI-UHFFFAOYSA-N
XLogP2.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone?
The IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone (CID 3052784) is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone.
What is the SMILES notation for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone?
The canonical SMILES for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone is O=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone?
The InChIKey is ZXNHTFNNGBCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c22-21(17-4-2-1-3-5-17)18-6-7-19-20(16-18)27-15-13-25-11-9-23-8-10-24-12-14-26-19/h1-7,16H,8-15H2.
What are the key properties of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone?
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone has a molecular weight of 372.42 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl(phenyl)methanone is sourced from PubChem (CID 3052784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).