(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione

C16H18O4 — CID 11832593

IUPAC(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
SMILESO=C1CCC/C=C\CCCC(=O)Oc2ccccc2O1
InChIInChI=1S/C16H18O4/c17-15-11-5-3-1-2-4-6-12-16(18)20-14-10-8-7-9-13(14)19-15/h1-2,7-10H,3-6,11-12H2/b2-1-
InChIKeyAKCLDJQNPBVIPG-UPHRSURJSA-N
MW274.32 g/mol
LogP3.41
Rot. Bonds

About (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione

(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione (PubChem CID 11832593) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione.

Molecular Properties

Compound Name(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
PubChem CID11832593
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
SMILESO=C1CCC/C=C\CCCC(=O)Oc2ccccc2O1
InChIInChI=1S/C16H18O4/c17-15-11-5-3-1-2-4-6-12-16(18)20-14-10-8-7-9-13(14)19-15/h1-2,7-10H,3-6,11-12H2/b2-1-
InChIKeyAKCLDJQNPBVIPG-UPHRSURJSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione with MolForge

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Related Compounds

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(14Z)-1-oxacyclooctadec-14-ene-2,18-dione
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1-oxacycloundec-8-ene-2,11-dione
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(10E)-1-oxacyclotridec-10-ene-2,13-dione
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1-oxacycloundec-6-en-2-one
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(6Z)-1-oxacyclotetradec-6-en-2-one
CID 102124447
(6E)-1-oxacyclohexadec-6-en-2-one
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(2,6-13C2)oxane-2,6-dione
CID 45039353
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CID 102598891

Frequently Asked Questions

What is the IUPAC name of (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione?
The IUPAC name of (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione (CID 11832593) is (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione.
What is the SMILES notation for (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione?
The canonical SMILES for (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione is O=C1CCC/C=C\CCCC(=O)Oc2ccccc2O1.
What is the InChIKey of (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione?
The InChIKey is AKCLDJQNPBVIPG-UPHRSURJSA-N. The full InChI is InChI=1S/C16H18O4/c17-15-11-5-3-1-2-4-6-12-16(18)20-14-10-8-7-9-13(14)19-15/h1-2,7-10H,3-6,11-12H2/b2-1-.
What are the key properties of (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione?
(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione has a molecular weight of 274.32 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione is sourced from PubChem (CID 11832593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).