3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione

C16H16O4 — CID 140604529

IUPAC3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESO=C1OC2CCCC3CCC32OC(=O)c2ccc1cc2
InChIInChI=1S/C16H16O4/c17-14-10-4-6-11(7-5-10)15(18)20-16-9-8-12(16)2-1-3-13(16)19-14/h4-7,12-13H,1-3,8-9H2
InChIKeyAAJZDFSCNYQFDO-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.72
Rot. Bonds

About 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione

3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione (PubChem CID 140604529) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione.

Molecular Properties

Compound Name3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione
PubChem CID140604529
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione
SMILESO=C1OC2CCCC3CCC32OC(=O)c2ccc1cc2
InChIInChI=1S/C16H16O4/c17-14-10-4-6-11(7-5-10)15(18)20-16-9-8-12(16)2-1-3-13(16)19-14/h4-7,12-13H,1-3,8-9H2
InChIKeyAAJZDFSCNYQFDO-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione?
The IUPAC name of 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione (CID 140604529) is 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione.
What is the SMILES notation for 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione?
The canonical SMILES for 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione is O=C1OC2CCCC3CCC32OC(=O)c2ccc1cc2.
What is the InChIKey of 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione?
The InChIKey is AAJZDFSCNYQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-14-10-4-6-11(7-5-10)15(18)20-16-9-8-12(16)2-1-3-13(16)19-14/h4-7,12-13H,1-3,8-9H2.
What are the key properties of 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione?
3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione has a molecular weight of 272.30 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dioxatetracyclo[12.2.2.04,7.04,11]octadeca-1(17),14(18),15-triene-2,13-dione is sourced from PubChem (CID 140604529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).