3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione

C20H26O4 — CID 57140544

IUPAC3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione
SMILESO=C1OCCCCCC2CCC(CC2)COC(=O)c2ccc1cc2
InChIInChI=1S/C20H26O4/c21-19-17-9-11-18(12-10-17)20(22)24-14-16-7-5-15(6-8-16)4-2-1-3-13-23-19/h9-12,15-16H,1-8,13-14H2
InChIKeyAABTXLDURZNMPD-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.38
Rot. Bonds

About 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione

3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione (PubChem CID 57140544) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione.

Molecular Properties

Compound Name3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione
PubChem CID57140544
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione
SMILESO=C1OCCCCCC2CCC(CC2)COC(=O)c2ccc1cc2
InChIInChI=1S/C20H26O4/c21-19-17-9-11-18(12-10-17)20(22)24-14-16-7-5-15(6-8-16)4-2-1-3-13-23-19/h9-12,15-16H,1-8,13-14H2
InChIKeyAABTXLDURZNMPD-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione?
The IUPAC name of 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione (CID 57140544) is 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione.
What is the SMILES notation for 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione?
The canonical SMILES for 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione is O=C1OCCCCCC2CCC(CC2)COC(=O)c2ccc1cc2.
What is the InChIKey of 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione?
The InChIKey is AABTXLDURZNMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c21-19-17-9-11-18(12-10-17)20(22)24-14-16-7-5-15(6-8-16)4-2-1-3-13-23-19/h9-12,15-16H,1-8,13-14H2.
What are the key properties of 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione?
3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione has a molecular weight of 330.42 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dioxatricyclo[14.2.2.25,8]docosa-5,7,21-triene-4,9-dione is sourced from PubChem (CID 57140544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).