18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione

C21H28O4 — CID 102258512

IUPAC18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione
SMILESC=Cc1cc2ccc1C(=O)OCCCCCCCCCCCOC2=O
InChIInChI=1S/C21H28O4/c1-2-17-16-18-12-13-19(17)21(23)25-15-11-9-7-5-3-4-6-8-10-14-24-20(18)22/h2,12-13,16H,1,3-11,14-15H2
InChIKeyGRGLFSAMJBOOMS-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.17
Rot. Bonds1

About 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione

18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione (PubChem CID 102258512) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione.

Molecular Properties

Compound Name18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione
PubChem CID102258512
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione
SMILESC=Cc1cc2ccc1C(=O)OCCCCCCCCCCCOC2=O
InChIInChI=1S/C21H28O4/c1-2-17-16-18-12-13-19(17)21(23)25-15-11-9-7-5-3-4-6-8-10-14-24-20(18)22/h2,12-13,16H,1,3-11,14-15H2
InChIKeyGRGLFSAMJBOOMS-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione?
The IUPAC name of 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione (CID 102258512) is 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione.
What is the SMILES notation for 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione?
The canonical SMILES for 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione is C=Cc1cc2ccc1C(=O)OCCCCCCCCCCCOC2=O.
What is the InChIKey of 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione?
The InChIKey is GRGLFSAMJBOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-17-16-18-12-13-19(17)21(23)25-15-11-9-7-5-3-4-6-8-10-14-24-20(18)22/h2,12-13,16H,1,3-11,14-15H2.
What are the key properties of 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione?
18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione has a molecular weight of 344.45 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethenyl-3,15-dioxabicyclo[15.2.2]henicosa-1(19),17,20-triene-2,16-dione is sourced from PubChem (CID 102258512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).